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

C27H25FN4O4 — CID 58745217

IUPAC14-(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
SMILESC[C@@H](O)CNC(=O)c1cn2c3c(c(N4CCC(N)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C27H25FN4O4/c1-14(33)11-30-27(35)19-13-32-21-8-15-4-2-3-5-16(15)9-22(21)36-26-23(32)18(25(19)34)10-20(28)24(26)31-7-6-17(29)12-31/h2-5,8-10,13-14,17,33H,6-7,11-12,29H2,1H3,(H,30,35)/t14-,17?/m1/s1
InChIKeyIHMMUTLIHPCGQM-XPCCGILXSA-N
MW488.52 g/mol
LogP3.04
Rot. Bonds4

About 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

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 (PubChem CID 58745217) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID58745217
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name14-(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
SMILESC[C@@H](O)CNC(=O)c1cn2c3c(c(N4CCC(N)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C27H25FN4O4/c1-14(33)11-30-27(35)19-13-32-21-8-15-4-2-3-5-16(15)9-22(21)36-26-23(32)18(25(19)34)10-20(28)24(26)31-7-6-17(29)12-31/h2-5,8-10,13-14,17,33H,6-7,11-12,29H2,1H3,(H,30,35)/t14-,17?/m1/s1
InChIKeyIHMMUTLIHPCGQM-XPCCGILXSA-N
XLogP3.04
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-N-(4-pyrrolidin-1-ylbutyl)-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 58744889
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-[(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)-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)-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
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
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
14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
CID 58744169
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](O)CNC(=O)c1cn2c3c(c(N4CCC(N)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 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?
The InChIKey is IHMMUTLIHPCGQM-XPCCGILXSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-14(33)11-30-27(35)19-13-32-21-8-15-4-2-3-5-16(15)9-22(21)36-26-23(32)18(25(19)34)10-20(28)24(26)31-7-6-17(29)12-31/h2-5,8-10,13-14,17,33H,6-7,11-12,29H2,1H3,(H,30,35)/t14-,17?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.52 g/mol, XLogP of 3.04, 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)-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 is sourced from PubChem (CID 58745217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).