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

C30H28ClFN4O6 — CID 164740016

IUPACbenzyl (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
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1c1nc(=O)n2c3c(c(-c4c(O)cccc4F)c(Cl)cc13)OC[C@H]2CO
InChIInChI=1S/C30H28ClFN4O6/c1-17-13-34(30(40)42-15-18-6-3-2-4-7-18)10-11-35(17)28-20-12-21(31)24(25-22(32)8-5-9-23(25)38)27-26(20)36(29(39)33-28)19(14-37)16-41-27/h2-9,12,17,19,37-38H,10-11,13-16H2,1H3/t17-,19+/m0/s1
InChIKeyXWSDHXRZVSFDSH-PKOBYXMFSA-N
MW595.03 g/mol
LogP4.33
Rot. Bonds5

About 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

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 (PubChem CID 164740016) has the molecular formula C30H28ClFN4O6 and a molecular weight of 595.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID164740016
Molecular FormulaC30H28ClFN4O6
Molecular Weight595.03 g/mol
Exact Mass594.17
IUPAC Namebenzyl (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
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1c1nc(=O)n2c3c(c(-c4c(O)cccc4F)c(Cl)cc13)OC[C@H]2CO
InChIInChI=1S/C30H28ClFN4O6/c1-17-13-34(30(40)42-15-18-6-3-2-4-7-18)10-11-35(17)28-20-12-21(31)24(25-22(32)8-5-9-23(25)38)27-26(20)36(29(39)33-28)19(14-37)16-41-27/h2-9,12,17,19,37-38H,10-11,13-16H2,1H3/t17-,19+/m0/s1
InChIKeyXWSDHXRZVSFDSH-PKOBYXMFSA-N
XLogP4.33
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.03
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
benzyl 4-[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]piperazine-1-carboxylate
CID 164740018
4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one
CID 156797497
(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
12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520230
7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-pyrrolidin-1-ylethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520550
7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 163227077
12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;ethane
CID 163227000
(12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520381
(12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one
CID 156797331
tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507672
tert-butyl (2S,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507671

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(C(=O)OCc2ccccc2)CCN1c1nc(=O)n2c3c(c(-c4c(O)cccc4F)c(Cl)cc13)OC[C@H]2CO.
What is the InChIKey of 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?
The InChIKey is XWSDHXRZVSFDSH-PKOBYXMFSA-N. The full InChI is InChI=1S/C30H28ClFN4O6/c1-17-13-34(30(40)42-15-18-6-3-2-4-7-18)10-11-35(17)28-20-12-21(31)24(25-22(32)8-5-9-23(25)38)27-26(20)36(29(39)33-28)19(14-37)16-41-27/h2-9,12,17,19,37-38H,10-11,13-16H2,1H3/t17-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 595.03 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164740016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).