23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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

C33H32FN7O6 — CID 58744105

About 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58744105) has the molecular formula C33H32FN7O6 and a molecular weight of 641.66 g/mol. Its IUPAC name is 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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: 58744105
• Molecular Formula: C33H32FN7O6
• Molecular Weight: 641.66 g/mol
• Exact Mass: 641.24
• IUPAC Name: 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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: CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)N3CC[C@H](N)C3)cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc1c23
• InChI: InChI=1S/C33H32FN7O6/c1-38-9-2-3-18(38)6-8-36-29-22(34)12-20-30-32(29)47-28-13-24-27(46-26-11-19(41(44)45)4-5-23(26)37-24)14-25(28)40(30)16-21(31(20)42)33(43)39-10-7-17(35)15-39/h4-5,11-14,16-18,36-37H,2-3,6-10,15,35H2,1H3/t17-,18?/m0/s1
• InChIKey: YHINHLCUDSMCKZ-ZENAZSQFSA-N
• XLogP: 5.11
• TPSA: 168.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	5.11
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-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58744105) is 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 CN1CCCC1CCNc1c(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]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 YHINHLCUDSMCKZ-ZENAZSQFSA-N. The full InChI is InChI=1S/C33H32FN7O6/c1-38-9-2-3-18(38)6-8-36-29-22(34)12-20-30-32(29)47-28-13-24-27(46-26-11-19(41(44)45)4-5-23(26)37-24)14-25(28)40(30)16-21(31(20)42)33(43)39-10-7-17(35)15-39/h4-5,11-14,16-18,36-37H,2-3,6-10,15,35H2,1H3/t17-,18?/m0/s1.

What are the key properties of 23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 641.66 g/mol, XLogP of 5.11, 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-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58744105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).