7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one

C78H69BrN10O7 — CID 157307025

About 7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one

7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one (PubChem CID 157307025) has the molecular formula C78H69BrN10O7 and a molecular weight of 1338.38 g/mol. Its IUPAC name is 7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one.

Molecular Properties

• Compound Name: 7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
• PubChem CID: 157307025
• Molecular Formula: C78H69BrN10O7
• Molecular Weight: 1338.38 g/mol
• Exact Mass: 1336.45
• IUPAC Name: 7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
• SMILES: C/C=C/c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3.NN.O=C1CC(c2ccc3c(c2)c2c4c(c5c(c2n3CCCO)Cc2ccccc2-5)C(=O)NC4)=NN1.O=C1NCc2c1c1c(c3c2c2cc(Br)ccc2n3CCCO)Cc2ccccc2-1
• InChI: InChI=1S/C27H22N4O3.C27H24N2O2.C24H19BrN2O2.H4N2/c32-9-3-8-31-21-7-6-15(20-12-22(33)30-29-20)11-17(21)24-19-13-28-27(34)25(19)23-16-5-2-1-4-14(16)10-18(23)26(24)31;1-2-6-16-9-10-22-19(13-16)24-21-15-28-27(31)25(21)23-18-8-4-3-7-17(18)14-20(23)26(24)29(22)11-5-12-30;25-14-6-7-19-16(11-14)21-18-12-26-24(29)22(18)20-15-5-2-1-4-13(15)10-17(20)23(21)27(19)8-3-9-28;1-2/h1-2,4-7,11,32H,3,8-10,12-13H2,(H,28,34)(H,30,33);2-4,6-10,13,30H,5,11-12,14-15H2,1H3,(H,28,31);1-2,4-7,11,28H,3,8-10,12H2,(H,26,29);1-2H2/b;6-2+
• InChIKey: BCPIHIJGJMITJA-IYPQHCRLSA-N
• XLogP: 11.81
• TPSA: 256.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1338.38
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?

The IUPAC name of 7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one (CID 157307025) is 7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one.

What is the SMILES notation for 7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?

The canonical SMILES for 7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one is C/C=C/c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3.NN.O=C1CC(c2ccc3c(c2)c2c4c(c5c(c2n3CCCO)Cc2ccccc2-5)C(=O)NC4)=NN1.O=C1NCc2c1c1c(c3c2c2cc(Br)ccc2n3CCCO)Cc2ccccc2-1.

What is the InChIKey of 7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?

The InChIKey is BCPIHIJGJMITJA-IYPQHCRLSA-N. The full InChI is InChI=1S/C27H22N4O3.C27H24N2O2.C24H19BrN2O2.H4N2/c32-9-3-8-31-21-7-6-15(20-12-22(33)30-29-20)11-17(21)24-19-13-28-27(34)25(19)23-16-5-2-1-4-14(16)10-18(23)26(24)31;1-2-6-16-9-10-22-19(13-16)24-21-15-28-27(31)25(21)23-18-8-4-3-7-17(18)14-20(23)26(24)29(22)11-5-12-30;25-14-6-7-19-16(11-14)21-18-12-26-24(29)22(18)20-15-5-2-1-4-13(15)10-17(20)23(21)27(19)8-3-9-28;1-2/h1-2,4-7,11,32H,3,8-10,12-13H2,(H,28,34)(H,30,33);2-4,6-10,13,30H,5,11-12,14-15H2,1H3,(H,28,31);1-2,4-7,11,28H,3,8-10,12H2,(H,26,29);1-2H2/b;6-2+;;.

What are the key properties of 7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?

7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one has a molecular weight of 1338.38 g/mol, XLogP of 11.81, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one is sourced from PubChem (CID 157307025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).