(2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone

C27H23ClN4O4 — CID 163363103

IUPAC(2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3[nH]c(C4CCC(CO)OC4)nc3c12
InChIInChI=1S/C27H23ClN4O4/c28-21-10-17(36-16-4-2-1-3-5-16)8-9-19(21)25(34)20-11-29-27-23(20)24-22(12-30-27)31-26(32-24)15-6-7-18(13-33)35-14-15/h1-5,8-12,15,18,33H,6-7,13-14H2,(H,29,30)(H,31,32)
InChIKeyBVAROILDKMEMFW-UHFFFAOYSA-N
MW502.96 g/mol
LogP5.37
Rot. Bonds6

About (2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone

(2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone (PubChem CID 163363103) has the molecular formula C27H23ClN4O4 and a molecular weight of 502.96 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone
PubChem CID163363103
Molecular FormulaC27H23ClN4O4
Molecular Weight502.96 g/mol
Exact Mass502.14
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3[nH]c(C4CCC(CO)OC4)nc3c12
InChIInChI=1S/C27H23ClN4O4/c28-21-10-17(36-16-4-2-1-3-5-16)8-9-19(21)25(34)20-11-29-27-23(20)24-22(12-30-27)31-26(32-24)15-6-7-18(13-33)35-14-15/h1-5,8-12,15,18,33H,6-7,13-14H2,(H,29,30)(H,31,32)
InChIKeyBVAROILDKMEMFW-UHFFFAOYSA-N
XLogP5.37
TPSA113.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.96
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone with MolForge

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Related Compounds

2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile
CID 163363110
3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile
CID 163363137
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326
3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164830377
(2-chloro-4-phenoxyphenyl)-[4-[(2S)-1-hydroxypropan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone
CID 163363104
4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol
CID 163363135
[2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 164830368
[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 167609762
3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one
CID 170082132
[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone
CID 164830543
(2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 170391464
(2-chloro-4-phenoxyphenyl)-[4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669826

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone (CID 163363103) is (2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3[nH]c(C4CCC(CO)OC4)nc3c12.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone?
The InChIKey is BVAROILDKMEMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O4/c28-21-10-17(36-16-4-2-1-3-5-16)8-9-19(21)25(34)20-11-29-27-23(20)24-22(12-30-27)31-26(32-24)15-6-7-18(13-33)35-14-15/h1-5,8-12,15,18,33H,6-7,13-14H2,(H,29,30)(H,31,32).
What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone?
(2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone has a molecular weight of 502.96 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone is sourced from PubChem (CID 163363103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).