14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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

C35H30FN5O4 — CID 58744541

IUPAC14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3cn4c5c(c(N6CCC(N)C6)c(F)cc5c3=O)Oc3cc5ccccc5cc3-4)c2c1
InChIInChI=1S/C35H30FN5O4/c1-44-23-6-7-28-24(14-23)21(16-39-28)8-10-38-35(43)26-18-41-29-12-19-4-2-3-5-20(19)13-30(29)45-34-31(41)25(33(26)42)15-27(36)32(34)40-11-9-22(37)17-40/h2-7,12-16,18,22,39H,8-11,17,37H2,1H3,(H,38,43)
InChIKeyUXGDAVJFNAMADH-UHFFFAOYSA-N
MW603.65 g/mol
LogP5.39
Rot. Bonds6

About 14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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 58744541) has the molecular formula C35H30FN5O4 and a molecular weight of 603.65 g/mol. Its IUPAC name is 14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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 CID58744541
Molecular FormulaC35H30FN5O4
Molecular Weight603.65 g/mol
Exact Mass603.23
IUPAC Name14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3cn4c5c(c(N6CCC(N)C6)c(F)cc5c3=O)Oc3cc5ccccc5cc3-4)c2c1
InChIInChI=1S/C35H30FN5O4/c1-44-23-6-7-28-24(14-23)21(16-39-28)8-10-38-35(43)26-18-41-29-12-19-4-2-3-5-20(19)13-30(29)45-34-31(41)25(33(26)42)15-27(36)32(34)40-11-9-22(37)17-40/h2-7,12-16,18,22,39H,8-11,17,37H2,1H3,(H,38,43)
InChIKeyUXGDAVJFNAMADH-UHFFFAOYSA-N
XLogP5.39
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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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Frequently Asked Questions

What is the IUPAC name of 14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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 58744541) is 14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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 COc1ccc2[nH]cc(CCNC(=O)c3cn4c5c(c(N6CCC(N)C6)c(F)cc5c3=O)Oc3cc5ccccc5cc3-4)c2c1.
What is the InChIKey of 14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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 UXGDAVJFNAMADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O4/c1-44-23-6-7-28-24(14-23)21(16-39-28)8-10-38-35(43)26-18-41-29-12-19-4-2-3-5-20(19)13-30(29)45-34-31(41)25(33(26)42)15-27(36)32(34)40-11-9-22(37)17-40/h2-7,12-16,18,22,39H,8-11,17,37H2,1H3,(H,38,43).
What are the key properties of 14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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 603.65 g/mol, XLogP of 5.39, 6 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-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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 58744541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).