N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide

C30H31FN4O3 — CID 142953706

About N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide

N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 142953706) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide
• PubChem CID: 142953706
• Molecular Formula: C30H31FN4O3
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.24
• IUPAC Name: N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide
• SMILES: CN(C)CCCCNC(=O)c1cn2c3c(c(N4CCCC4)c(F)cc3c1=O)Oc1c-2ccc2ccccc12
• InChI: InChI=1S/C30H31FN4O3/c1-33(2)14-6-5-13-32-30(37)22-18-35-24-12-11-19-9-3-4-10-20(19)28(24)38-29-25(35)21(27(22)36)17-23(31)26(29)34-15-7-8-16-34/h3-4,9-12,17-18H,5-8,13-16H2,1-2H3,(H,32,37)
• InChIKey: TWLQBPUOCGOZQB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide?

The IUPAC name of N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide (CID 142953706) is N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide.

What is the SMILES notation for N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide?

The canonical SMILES for N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide is CN(C)CCCCNC(=O)c1cn2c3c(c(N4CCCC4)c(F)cc3c1=O)Oc1c-2ccc2ccccc12.

What is the InChIKey of N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide?

The InChIKey is TWLQBPUOCGOZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-33(2)14-6-5-13-32-30(37)22-18-35-24-12-11-19-9-3-4-10-20(19)28(24)38-29-25(35)21(27(22)36)17-23(31)26(29)34-15-7-8-16-34/h3-4,9-12,17-18H,5-8,13-16H2,1-2H3,(H,32,37).

What are the key properties of N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide?

N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 142953706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).