(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one

C31H30ClFN6O2 — CID 164596898

IUPAC(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
SMILESC[C@@H]1CN2c3c4c(nc5c(F)c(-c6cccc7cccc(Cl)c67)ncc35)O[C@@H]([C@@H]3CCCN3C)CN4C(=O)[C@H]2CN1
InChIInChI=1S/C31H30ClFN6O2/c1-16-14-38-22(13-34-16)31(40)39-15-23(21-10-5-11-37(21)2)41-30-29(39)28(38)19-12-35-26(25(33)27(19)36-30)18-8-3-6-17-7-4-9-20(32)24(17)18/h3-4,6-9,12,16,21-23,34H,5,10-11,13-15H2,1-2H3/t16-,21+,22-,23-/m1/s1
InChIKeyPESDLWRCUUXIKV-OVSDDOEQSA-N
MW573.07 g/mol
LogP4.61
Rot. Bonds2

About (4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one

(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one (PubChem CID 164596898) has the molecular formula C31H30ClFN6O2 and a molecular weight of 573.07 g/mol. Its IUPAC name is (4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one.

Molecular Properties

Compound Name(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
PubChem CID164596898
Molecular FormulaC31H30ClFN6O2
Molecular Weight573.07 g/mol
Exact Mass572.21
IUPAC Name(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
SMILESC[C@@H]1CN2c3c4c(nc5c(F)c(-c6cccc7cccc(Cl)c67)ncc35)O[C@@H]([C@@H]3CCCN3C)CN4C(=O)[C@H]2CN1
InChIInChI=1S/C31H30ClFN6O2/c1-16-14-38-22(13-34-16)31(40)39-15-23(21-10-5-11-37(21)2)41-30-29(39)28(38)19-12-35-26(25(33)27(19)36-30)18-8-3-6-17-7-4-9-20(32)24(17)18/h3-4,6-9,12,16,21-23,34H,5,10-11,13-15H2,1-2H3/t16-,21+,22-,23-/m1/s1
InChIKeyPESDLWRCUUXIKV-OVSDDOEQSA-N
XLogP4.61
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.07
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
The IUPAC name of (4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one (CID 164596898) is (4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one.
What is the SMILES notation for (4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
The canonical SMILES for (4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one is C[C@@H]1CN2c3c4c(nc5c(F)c(-c6cccc7cccc(Cl)c67)ncc35)O[C@@H]([C@@H]3CCCN3C)CN4C(=O)[C@H]2CN1.
What is the InChIKey of (4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
The InChIKey is PESDLWRCUUXIKV-OVSDDOEQSA-N. The full InChI is InChI=1S/C31H30ClFN6O2/c1-16-14-38-22(13-34-16)31(40)39-15-23(21-10-5-11-37(21)2)41-30-29(39)28(38)19-12-35-26(25(33)27(19)36-30)18-8-3-6-17-7-4-9-20(32)24(17)18/h3-4,6-9,12,16,21-23,34H,5,10-11,13-15H2,1-2H3/t16-,21+,22-,23-/m1/s1.
What are the key properties of (4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one has a molecular weight of 573.07 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one is sourced from PubChem (CID 164596898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).