(2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile

C28H30ClFN4O3 — CID 165088526

IUPAC(2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
SMILESC[C@H]1CC[C@H](C)N(c2c(C#N)c(=O)n3c4c(c(-c5c(O)cccc5F)c(Cl)cc24)OC[C@@H]3CN(C)C)C1
InChIInChI=1S/C28H30ClFN4O3/c1-15-8-9-16(2)33(12-15)25-18-10-20(29)23(24-21(30)6-5-7-22(24)35)27-26(18)34(28(36)19(25)11-31)17(14-37-27)13-32(3)4/h5-7,10,15-17,35H,8-9,12-14H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyRSCPMMFEJWLEOR-ULQDDVLXSA-N
MW525.02 g/mol
LogP5.16
Rot. Bonds4

About (2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile

(2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile (PubChem CID 165088526) has the molecular formula C28H30ClFN4O3 and a molecular weight of 525.02 g/mol. Its IUPAC name is (2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile.

Molecular Properties

Compound Name(2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
PubChem CID165088526
Molecular FormulaC28H30ClFN4O3
Molecular Weight525.02 g/mol
Exact Mass524.20
IUPAC Name(2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
SMILESC[C@H]1CC[C@H](C)N(c2c(C#N)c(=O)n3c4c(c(-c5c(O)cccc5F)c(Cl)cc24)OC[C@@H]3CN(C)C)C1
InChIInChI=1S/C28H30ClFN4O3/c1-15-8-9-16(2)33(12-15)25-18-10-20(29)23(24-21(30)6-5-7-22(24)35)27-26(18)34(28(36)19(25)11-31)17(14-37-27)13-32(3)4/h5-7,10,15-17,35H,8-9,12-14H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyRSCPMMFEJWLEOR-ULQDDVLXSA-N
XLogP5.16
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.02
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile with MolForge

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Related Compounds

(12S)-7-chloro-12-[(dimethylamino)methyl]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-12-[(dimethylamino)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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 164956460
N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide
CID 156520591
(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
7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 156520421
(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
2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 165082741
7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 163226962
benzyl (3S)-4-[(12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740016
benzyl (3S)-4-[(12S)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740067
7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 156520418
(4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167621318
13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile
CID 156797367

Frequently Asked Questions

What is the IUPAC name of (2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?
The IUPAC name of (2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile (CID 165088526) is (2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile.
What is the SMILES notation for (2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?
The canonical SMILES for (2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile is C[C@H]1CC[C@H](C)N(c2c(C#N)c(=O)n3c4c(c(-c5c(O)cccc5F)c(Cl)cc24)OC[C@@H]3CN(C)C)C1.
What is the InChIKey of (2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?
The InChIKey is RSCPMMFEJWLEOR-ULQDDVLXSA-N. The full InChI is InChI=1S/C28H30ClFN4O3/c1-15-8-9-16(2)33(12-15)25-18-10-20(29)23(24-21(30)6-5-7-22(24)35)27-26(18)34(28(36)19(25)11-31)17(14-37-27)13-32(3)4/h5-7,10,15-17,35H,8-9,12-14H2,1-4H3/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?
(2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile has a molecular weight of 525.02 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile is sourced from PubChem (CID 165088526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).