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

C29H26ClFN4O6 — CID 164740018

IUPACbenzyl 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
SMILESO=C(OCc1ccccc1)N1CCN(c2nc(=O)n3c4c(c(-c5c(O)cccc5F)c(Cl)cc24)OCC3CO)CC1
InChIInChI=1S/C29H26ClFN4O6/c30-20-13-19-25-26(23(20)24-21(31)7-4-8-22(24)37)40-16-18(14-36)35(25)28(38)32-27(19)33-9-11-34(12-10-33)29(39)41-15-17-5-2-1-3-6-17/h1-8,13,18,36-37H,9-12,14-16H2
InChIKeyZPZPYWGURSTTNI-UHFFFAOYSA-N
MW581.00 g/mol
LogP3.95
Rot. Bonds5

About 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

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 (PubChem CID 164740018) has the molecular formula C29H26ClFN4O6 and a molecular weight of 581.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID164740018
Molecular FormulaC29H26ClFN4O6
Molecular Weight581.00 g/mol
Exact Mass580.15
IUPAC Namebenzyl 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
SMILESO=C(OCc1ccccc1)N1CCN(c2nc(=O)n3c4c(c(-c5c(O)cccc5F)c(Cl)cc24)OCC3CO)CC1
InChIInChI=1S/C29H26ClFN4O6/c30-20-13-19-25-26(23(20)24-21(31)7-4-8-22(24)37)40-16-18(14-36)35(25)28(38)32-27(19)33-9-11-34(12-10-33)29(39)41-15-17-5-2-1-3-6-17/h1-8,13,18,36-37H,9-12,14-16H2
InChIKeyZPZPYWGURSTTNI-UHFFFAOYSA-N
XLogP3.95
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.00
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 156507503
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-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
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 91599707
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
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
CID 164518048

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCc1ccccc1)N1CCN(c2nc(=O)n3c4c(c(-c5c(O)cccc5F)c(Cl)cc24)OCC3CO)CC1.
What is the InChIKey of 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?
The InChIKey is ZPZPYWGURSTTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O6/c30-20-13-19-25-26(23(20)24-21(31)7-4-8-22(24)37)40-16-18(14-36)35(25)28(38)32-27(19)33-9-11-34(12-10-33)29(39)41-15-17-5-2-1-3-6-17/h1-8,13,18,36-37H,9-12,14-16H2.
What are the key properties of 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?
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 has a molecular weight of 581.00 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164740018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).