16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

C30H33FN6O3 — CID 58744549

About 16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 58744549) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

• Compound Name: 16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
• PubChem CID: 58744549
• Molecular Formula: C30H33FN6O3
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.26
• IUPAC Name: 16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
• SMILES: CN(C)CCCCNC(=O)c1cn2c3c(c(N4CCC(N)C4)c(F)c(N)c3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/C30H33FN6O3/c1-35(2)11-6-5-10-34-30(39)20-16-37-21-13-17-7-3-4-8-18(17)14-22(21)40-29-26(37)23(28(20)38)25(33)24(31)27(29)36-12-9-19(32)15-36/h3-4,7-8,13-14,16,19H,5-6,9-12,15,32-33H2,1-2H3,(H,34,39)
• InChIKey: JAIXNXMXXZIOPO-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 118.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The IUPAC name of 16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (CID 58744549) is 16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

What is the SMILES notation for 16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The canonical SMILES for 16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is CN(C)CCCCNC(=O)c1cn2c3c(c(N4CCC(N)C4)c(F)c(N)c3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of 16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The InChIKey is JAIXNXMXXZIOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-35(2)11-6-5-10-34-30(39)20-16-37-21-13-17-7-3-4-8-18(17)14-22(21)40-29-26(37)23(28(20)38)25(33)24(31)27(29)36-12-9-19(32)15-36/h3-4,7-8,13-14,16,19H,5-6,9-12,15,32-33H2,1-2H3,(H,34,39).

What are the key properties of 16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide has a molecular weight of 544.63 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-amino-14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 58744549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).