14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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

C32H25FN6O3 — CID 58744404

IUPAC14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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
SMILESNC1CCN(c2c(F)cc3c(=O)c(C(=O)NCc4nc5ccccc5[nH]4)cn4c3c2Oc2cc3ccccc3cc2-4)C1
InChIInChI=1S/C32H25FN6O3/c33-22-13-20-28-31(29(22)38-10-9-19(34)15-38)42-26-12-18-6-2-1-5-17(18)11-25(26)39(28)16-21(30(20)40)32(41)35-14-27-36-23-7-3-4-8-24(23)37-27/h1-8,11-13,16,19H,9-10,14-15,34H2,(H,35,41)(H,36,37)
InChIKeyDOUYFEOWJVZDDE-UHFFFAOYSA-N
MW560.59 g/mol
LogP4.73
Rot. Bonds4

About 14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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

14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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 58744404) has the molecular formula C32H25FN6O3 and a molecular weight of 560.59 g/mol. Its IUPAC name is 14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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 Name14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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 CID58744404
Molecular FormulaC32H25FN6O3
Molecular Weight560.59 g/mol
Exact Mass560.20
IUPAC Name14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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
SMILESNC1CCN(c2c(F)cc3c(=O)c(C(=O)NCc4nc5ccccc5[nH]4)cn4c3c2Oc2cc3ccccc3cc2-4)C1
InChIInChI=1S/C32H25FN6O3/c33-22-13-20-28-31(29(22)38-10-9-19(34)15-38)42-26-12-18-6-2-1-5-17(18)11-25(26)39(28)16-21(30(20)40)32(41)35-14-27-36-23-7-3-4-8-24(23)37-27/h1-8,11-13,16,19H,9-10,14-15,34H2,(H,35,41)(H,36,37)
InChIKeyDOUYFEOWJVZDDE-UHFFFAOYSA-N
XLogP4.73
TPSA118.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.59
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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 with MolForge

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Related Compounds

14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[(2R)-2-hydroxypropyl]-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 58745217
14-[(3R)-3-aminopyrrolidin-1-yl]-N-[4-(dimethylaminomethylideneamino)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 58744905
14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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 58744481
14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[3-(methylamino)pyrrolidine-1-carbonyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
CID 58744061
14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-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-carboxylic acid
CID 10365443
14-[(3S)-3-aminopyrrolidin-1-yl]-15-fluoro-18-oxo-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-carboxylic acid
CID 10252167
17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
CID 58727407
17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
CID 58599101
tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
CID 58744186
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
N-[(3S)-3-(dimethylamino)hexyl]-15-fluoro-14-[(3R)-3-methylpyrrolidin-1-yl]-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;ethenylhydrazine
CID 144862289
10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751770

Frequently Asked Questions

What is the IUPAC name of 14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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 14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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 58744404) is 14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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 14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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 14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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 NC1CCN(c2c(F)cc3c(=O)c(C(=O)NCc4nc5ccccc5[nH]4)cn4c3c2Oc2cc3ccccc3cc2-4)C1.
What is the InChIKey of 14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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 DOUYFEOWJVZDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN6O3/c33-22-13-20-28-31(29(22)38-10-9-19(34)15-38)42-26-12-18-6-2-1-5-17(18)11-25(26)39(28)16-21(30(20)40)32(41)35-14-27-36-23-7-3-4-8-24(23)37-27/h1-8,11-13,16,19H,9-10,14-15,34H2,(H,35,41)(H,36,37).
What are the key properties of 14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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?
14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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 560.59 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-aminopyrrolidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-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 58744404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).