(4R,7R,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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

C34H32ClFN6O3 — CID 164596963

IUPAC(4R,7R,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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=CC(=O)N1C[C@@H]2C(=O)N3c4c(nc5c(F)c(-c6cccc7cccc(Cl)c67)ncc5c4N2C[C@H]1C)OC[C@H]3[C@@H]1CCCN1C
InChIInChI=1S/C34H32ClFN6O3/c1-4-26(43)40-16-24-34(44)42-25(23-12-7-13-39(23)3)17-45-33-32(42)31(41(24)15-18(40)2)21-14-37-29(28(36)30(21)38-33)20-10-5-8-19-9-6-11-22(35)27(19)20/h4-6,8-11,14,18,23-25H,1,7,12-13,15-17H2,2-3H3/t18-,23+,24-,25+/m1/s1
InChIKeyYOIJPQPEZBAAKR-DUPGQGGVSA-N
MW627.12 g/mol
LogP5.04
Rot. Bonds3

About (4R,7R,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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 164596963) has the molecular formula C34H32ClFN6O3 and a molecular weight of 627.12 g/mol. Its IUPAC name is (4R,7R,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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 CID164596963
Molecular FormulaC34H32ClFN6O3
Molecular Weight627.12 g/mol
Exact Mass626.22
IUPAC Name(4R,7R,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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=CC(=O)N1C[C@@H]2C(=O)N3c4c(nc5c(F)c(-c6cccc7cccc(Cl)c67)ncc5c4N2C[C@H]1C)OC[C@H]3[C@@H]1CCCN1C
InChIInChI=1S/C34H32ClFN6O3/c1-4-26(43)40-16-24-34(44)42-25(23-12-7-13-39(23)3)17-45-33-32(42)31(41(24)15-18(40)2)21-14-37-29(28(36)30(21)38-33)20-10-5-8-19-9-6-11-22(35)27(19)20/h4-6,8-11,14,18,23-25H,1,7,12-13,15-17H2,2-3H3/t18-,23+,24-,25+/m1/s1
InChIKeyYOIJPQPEZBAAKR-DUPGQGGVSA-N
XLogP5.04
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.12
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R,7R,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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 164596963) is (4R,7R,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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=CC(=O)N1C[C@@H]2C(=O)N3c4c(nc5c(F)c(-c6cccc7cccc(Cl)c67)ncc5c4N2C[C@H]1C)OC[C@H]3[C@@H]1CCCN1C.
What is the InChIKey of (4R,7R,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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 YOIJPQPEZBAAKR-DUPGQGGVSA-N. The full InChI is InChI=1S/C34H32ClFN6O3/c1-4-26(43)40-16-24-34(44)42-25(23-12-7-13-39(23)3)17-45-33-32(42)31(41(24)15-18(40)2)21-14-37-29(28(36)30(21)38-33)20-10-5-8-19-9-6-11-22(35)27(19)20/h4-6,8-11,14,18,23-25H,1,7,12-13,15-17H2,2-3H3/t18-,23+,24-,25+/m1/s1.
What are the key properties of (4R,7R,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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 627.12 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,10R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-10-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-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 164596963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).