19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one

C32H29FN6O6 — CID 142953853

About 19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one

19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one (PubChem CID 142953853) has the molecular formula C32H29FN6O6 and a molecular weight of 612.62 g/mol. Its IUPAC name is 19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one.

Molecular Properties

• Compound Name: 19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one
• PubChem CID: 142953853
• Molecular Formula: C32H29FN6O6
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.21
• IUPAC Name: 19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one
• SMILES: O=C(c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCN4CCCC4)c(F)cc(c1=O)c32)N1CCCC1
• InChI: InChI=1S/C32H29FN6O6/c33-21-14-19-29-31(28(21)34-7-12-36-8-1-2-9-36)45-27-15-23-26(44-25-13-18(39(42)43)5-6-22(25)35-23)16-24(27)38(29)17-20(30(19)40)32(41)37-10-3-4-11-37/h5-6,13-17,34-35H,1-4,7-12H2
• InChIKey: BNDCGZIUICKTBR-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 142.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one?

The IUPAC name of 19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one (CID 142953853) is 19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one.

What is the SMILES notation for 19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one?

The canonical SMILES for 19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one is O=C(c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCN4CCCC4)c(F)cc(c1=O)c32)N1CCCC1.

What is the InChIKey of 19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one?

The InChIKey is BNDCGZIUICKTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O6/c33-21-14-19-29-31(28(21)34-7-12-36-8-1-2-9-36)45-27-15-23-26(44-25-13-18(39(42)43)5-6-22(25)35-23)16-24(27)38(29)17-20(30(19)40)32(41)37-10-3-4-11-37/h5-6,13-17,34-35H,1-4,7-12H2.

What are the key properties of 19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one?

19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one has a molecular weight of 612.62 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 19-fluoro-8-nitro-23-(pyrrolidine-1-carbonyl)-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one is sourced from PubChem (CID 142953853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).