15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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

C38H38FN5O4 — CID 58744876

IUPAC15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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
SMILESCN1CCCC1CCNC(=O)c1cn2c3c(c(NCc4ccccc4N4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C38H38FN5O4/c1-42-14-6-10-27(42)12-13-40-38(46)29-23-44-32-19-24-7-2-3-8-25(24)20-33(32)48-37-34(30(39)21-28(35(37)44)36(29)45)41-22-26-9-4-5-11-31(26)43-15-17-47-18-16-43/h2-5,7-9,11,19-21,23,27,41H,6,10,12-18,22H2,1H3,(H,40,46)
InChIKeySKTCEQNKXHYJKU-UHFFFAOYSA-N
MW647.75 g/mol
LogP6.05
Rot. Bonds8

About 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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

15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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 58744876) has the molecular formula C38H38FN5O4 and a molecular weight of 647.75 g/mol. Its IUPAC name is 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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 Name15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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 CID58744876
Molecular FormulaC38H38FN5O4
Molecular Weight647.75 g/mol
Exact Mass647.29
IUPAC Name15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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
SMILESCN1CCCC1CCNC(=O)c1cn2c3c(c(NCc4ccccc4N4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C38H38FN5O4/c1-42-14-6-10-27(42)12-13-40-38(46)29-23-44-32-19-24-7-2-3-8-25(24)20-33(32)48-37-34(30(39)21-28(35(37)44)36(29)45)41-22-26-9-4-5-11-31(26)43-15-17-47-18-16-43/h2-5,7-9,11,19-21,23,27,41H,6,10,12-18,22H2,1H3,(H,40,46)
InChIKeySKTCEQNKXHYJKU-UHFFFAOYSA-N
XLogP6.05
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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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14-[(3R)-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
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14-(3-Aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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 58744876) is 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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 CN1CCCC1CCNC(=O)c1cn2c3c(c(NCc4ccccc4N4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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 SKTCEQNKXHYJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN5O4/c1-42-14-6-10-27(42)12-13-40-38(46)29-23-44-32-19-24-7-2-3-8-25(24)20-33(32)48-37-34(30(39)21-28(35(37)44)36(29)45)41-22-26-9-4-5-11-31(26)43-15-17-47-18-16-43/h2-5,7-9,11,19-21,23,27,41H,6,10,12-18,22H2,1H3,(H,40,46).
What are the key properties of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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?
15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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 647.75 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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 58744876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).