14-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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

C35H36FN5O3 — CID 71194707

IUPAC14-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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
SMILESCN1CCCC1CCNC(=O)c1cn2c3c(c(NC4CN5CCC56CC[C@@H]46)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C35H36FN5O3/c1-39-13-4-7-22(39)9-12-37-34(43)24-18-41-28-15-20-5-2-3-6-21(20)16-29(28)44-33-30(26(36)17-23(31(33)41)32(24)42)38-27-19-40-14-11-35(40)10-8-25(27)35/h2-3,5-6,15-18,22,25,27,38H,4,7-14,19H2,1H3,(H,37,43)/t22?,25-,27?,35?/m0/s1
InChIKeyZXOYAVZANDKXCV-RNMYIDAVSA-N
MW593.70 g/mol
LogP5.25
Rot. Bonds6

About 14-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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 71194707) has the molecular formula C35H36FN5O3 and a molecular weight of 593.70 g/mol. Its IUPAC name is 14-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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 CID71194707
Molecular FormulaC35H36FN5O3
Molecular Weight593.70 g/mol
Exact Mass593.28
IUPAC Name14-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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
SMILESCN1CCCC1CCNC(=O)c1cn2c3c(c(NC4CN5CCC56CC[C@@H]46)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C35H36FN5O3/c1-39-13-4-7-22(39)9-12-37-34(43)24-18-41-28-15-20-5-2-3-6-21(20)16-29(28)44-33-30(26(36)17-23(31(33)41)32(24)42)38-27-19-40-14-11-35(40)10-8-25(27)35/h2-3,5-6,15-18,22,25,27,38H,4,7-14,19H2,1H3,(H,37,43)/t22?,25-,27?,35?/m0/s1
InChIKeyZXOYAVZANDKXCV-RNMYIDAVSA-N
XLogP5.25
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 14-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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 71194707) is 14-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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 CN1CCCC1CCNC(=O)c1cn2c3c(c(NC4CN5CCC56CC[C@@H]46)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 14-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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 ZXOYAVZANDKXCV-RNMYIDAVSA-N. The full InChI is InChI=1S/C35H36FN5O3/c1-39-13-4-7-22(39)9-12-37-34(43)24-18-41-28-15-20-5-2-3-6-21(20)16-29(28)44-33-30(26(36)17-23(31(33)41)32(24)42)38-27-19-40-14-11-35(40)10-8-25(27)35/h2-3,5-6,15-18,22,25,27,38H,4,7-14,19H2,1H3,(H,37,43)/t22?,25-,27?,35?/m0/s1.
What are the key properties of 14-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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 593.70 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-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 71194707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).