7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane

C51H35Br2N5O7 — CID 158920608

About 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane

7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane (PubChem CID 158920608) has the molecular formula C51H35Br2N5O7 and a molecular weight of 989.68 g/mol. Its IUPAC name is 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane.

Molecular Properties

• Compound Name: 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane
• PubChem CID: 158920608
• Molecular Formula: C51H35Br2N5O7
• Molecular Weight: 989.68 g/mol
• Exact Mass: 987.09
• IUPAC Name: 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane
• SMILES: C.O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cc(Br)ccc2n1C1C=C[C@@H](O)C1.O=C1OC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cc(Br)ccc2n1C1C=C[C@@H](O)C1
• InChI: InChI=1S/C25H16BrN3O3.C25H15BrN2O4.CH4/c26-11-5-8-17-15(9-11)19-21-20(24(31)28-25(21)32)18-14-3-1-2-4-16(14)27-22(18)23(19)29(17)12-6-7-13(30)10-12;26-11-5-8-17-15(9-11)19-21-20(24(30)32-25(21)31)18-14-3-1-2-4-16(14)27-22(18)23(19)28(17)12-6-7-13(29)10-12;/h1-9,12-13,27,30H,10H2,(H,28,31,32);1-9,12-13,27,29H,10H2;1H4/t2*12?,13-;/m11./s1
• InChIKey: JHUBDPFWAVWQEI-VFLPXVFNSA-N
• XLogP: 10.94
• TPSA: 171.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.68
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane?

The IUPAC name of 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane (CID 158920608) is 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane.

What is the SMILES notation for 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane?

The canonical SMILES for 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane is C.O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cc(Br)ccc2n1C1C=C[C@@H](O)C1.O=C1OC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cc(Br)ccc2n1C1C=C[C@@H](O)C1.

What is the InChIKey of 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane?

The InChIKey is JHUBDPFWAVWQEI-VFLPXVFNSA-N. The full InChI is InChI=1S/C25H16BrN3O3.C25H15BrN2O4.CH4/c26-11-5-8-17-15(9-11)19-21-20(24(31)28-25(21)32)18-14-3-1-2-4-16(14)27-22(18)23(19)29(17)12-6-7-13(30)10-12;26-11-5-8-17-15(9-11)19-21-20(24(30)32-25(21)31)18-14-3-1-2-4-16(14)27-22(18)23(19)28(17)12-6-7-13(29)10-12;/h1-9,12-13,27,30H,10H2,(H,28,31,32);1-9,12-13,27,29H,10H2;1H4/t2*12?,13-;/m11./s1.

What are the key properties of 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane?

7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane has a molecular weight of 989.68 g/mol, XLogP of 10.94, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;methane is sourced from PubChem (CID 158920608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).