23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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

C32H32FN7O6 — CID 58744234

About 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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

23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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 58744234) has the molecular formula C32H32FN7O6 and a molecular weight of 629.65 g/mol. Its IUPAC name is 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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: 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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: 58744234
• Molecular Formula: C32H32FN7O6
• Molecular Weight: 629.65 g/mol
• Exact Mass: 629.24
• IUPAC Name: 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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: CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)N3CC[C@H](N)C3)cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc1c23
• InChI: InChI=1S/C32H32FN7O6/c1-37(2)9-4-3-8-35-28-21(33)12-19-29-31(28)46-27-13-23-26(45-25-11-18(40(43)44)5-6-22(25)36-23)14-24(27)39(29)16-20(30(19)41)32(42)38-10-7-17(34)15-38/h5-6,11-14,16-17,35-36H,3-4,7-10,15,34H2,1-2H3/t17-/m0/s1
• InChIKey: BUIHPSGBJGMXIU-KRWDZBQOSA-N
• XLogP: 4.96
• TPSA: 168.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.65
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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 58744234) is 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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 CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)N3CC[C@H](N)C3)cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc1c23.

What is the InChIKey of 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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 BUIHPSGBJGMXIU-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H32FN7O6/c1-37(2)9-4-3-8-35-28-21(33)12-19-29-31(28)46-27-13-23-26(45-25-11-18(40(43)44)5-6-22(25)36-23)14-24(27)39(29)16-20(30(19)41)32(42)38-10-7-17(34)15-38/h5-6,11-14,16-17,35-36H,3-4,7-10,15,34H2,1-2H3/t17-/m0/s1.

What are the key properties of 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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?

23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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 629.65 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-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 58744234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).