16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C31H34ClFN4O4 — CID 166056470

IUPAC16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2COc3c(c4cc(Cl)c(-c5c(C)cccc5O)c(F)c4n(CC4CCCN4C)c3=O)N2CC1C
InChIInChI=1S/C31H34ClFN4O4/c1-5-24(39)35-15-20-16-41-30-29(36(20)13-18(35)3)21-12-22(32)26(25-17(2)8-6-10-23(25)38)27(33)28(21)37(31(30)40)14-19-9-7-11-34(19)4/h5-6,8,10,12,18-20,38H,1,7,9,11,13-16H2,2-4H3
InChIKeyNWXHQKZZXAFRJU-UHFFFAOYSA-N
MW581.09 g/mol
LogP4.55
Rot. Bonds4

About 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166056470) has the molecular formula C31H34ClFN4O4 and a molecular weight of 581.09 g/mol. Its IUPAC name is 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID166056470
Molecular FormulaC31H34ClFN4O4
Molecular Weight581.09 g/mol
Exact Mass580.23
IUPAC Name16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2COc3c(c4cc(Cl)c(-c5c(C)cccc5O)c(F)c4n(CC4CCCN4C)c3=O)N2CC1C
InChIInChI=1S/C31H34ClFN4O4/c1-5-24(39)35-15-20-16-41-30-29(36(20)13-18(35)3)21-12-22(32)26(25-17(2)8-6-10-23(25)38)27(33)28(21)37(31(30)40)14-19-9-7-11-34(19)4/h5-6,8,10,12,18-20,38H,1,7,9,11,13-16H2,2-4H3
InChIKeyNWXHQKZZXAFRJU-UHFFFAOYSA-N
XLogP4.55
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.09
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite
CID 167654607
17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
CID 166055801
(4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 167559361
16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166056485
2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide
CID 166055769
4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
CID 166055760
16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;17-chloro-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 167672206
17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
CID 166056198
6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile
CID 175963174
amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium
CID 166056567
16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 166056112
(12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[ethyl(methyl)amino]methyl]-8-(2-fluoro-6-hydroxyphenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164967688

Frequently Asked Questions

What is the IUPAC name of 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166056470) is 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2COc3c(c4cc(Cl)c(-c5c(C)cccc5O)c(F)c4n(CC4CCCN4C)c3=O)N2CC1C.
What is the InChIKey of 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is NWXHQKZZXAFRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN4O4/c1-5-24(39)35-15-20-16-41-30-29(36(20)13-18(35)3)21-12-22(32)26(25-17(2)8-6-10-23(25)38)27(33)28(21)37(31(30)40)14-19-9-7-11-34(19)4/h5-6,8,10,12,18-20,38H,1,7,9,11,13-16H2,2-4H3.
What are the key properties of 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 581.09 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).