23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-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

C32H30FN7O6 — CID 58744144

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

23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-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 58744144) has the molecular formula C32H30FN7O6 and a molecular weight of 627.63 g/mol. Its IUPAC name is 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-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: 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-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: 58744144
• Molecular Formula: C32H30FN7O6
• Molecular Weight: 627.63 g/mol
• Exact Mass: 627.22
• IUPAC Name: 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-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: N[C@H]1CCN(C(=O)c2cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc4c(NCCN5CCCC5)c(F)cc(c2=O)c43)C1
• InChI: InChI=1S/C32H30FN7O6/c33-21-12-19-29-31(28(21)35-6-10-37-7-1-2-8-37)46-27-13-23-26(45-25-11-18(40(43)44)3-4-22(25)36-23)14-24(27)39(29)16-20(30(19)41)32(42)38-9-5-17(34)15-38/h3-4,11-14,16-17,35-36H,1-2,5-10,15,34H2/t17-/m0/s1
• InChIKey: AFAJUMRJPSLREL-KRWDZBQOSA-N
• XLogP: 4.72
• TPSA: 168.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.63
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-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 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-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 58744144) is 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-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 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-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 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-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 N[C@H]1CCN(C(=O)c2cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc4c(NCCN5CCCC5)c(F)cc(c2=O)c43)C1.

What is the InChIKey of 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-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 AFAJUMRJPSLREL-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H30FN7O6/c33-21-12-19-29-31(28(21)35-6-10-37-7-1-2-8-37)46-27-13-23-26(45-25-11-18(40(43)44)3-4-22(25)36-23)14-24(27)39(29)16-20(30(19)41)32(42)38-9-5-17(34)15-38/h3-4,11-14,16-17,35-36H,1-2,5-10,15,34H2/t17-/m0/s1.

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

23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-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 627.63 g/mol, XLogP of 4.72, 6 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]-19-fluoro-8-nitro-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 58744144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).