(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C25H23ClN4O4 — CID 170083531

IUPAC(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOC[C@]1(C)Nc2c(cnc3[nH]cc(C(O)c4ccc(Oc5ccccc5)cc4Cl)c23)NC1=O
InChIInChI=1S/C25H23ClN4O4/c1-25(13-33-2)24(32)29-19-12-28-23-20(21(19)30-25)17(11-27-23)22(31)16-9-8-15(10-18(16)26)34-14-6-4-3-5-7-14/h3-12,22,30-31H,13H2,1-2H3,(H,27,28)(H,29,32)/t22?,25-/m0/s1
InChIKeyILEPPHDSCPUQRC-TUXUZCGSSA-N
MW478.94 g/mol
LogP4.86
Rot. Bonds6

About (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 170083531) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
PubChem CID170083531
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC Name(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOC[C@]1(C)Nc2c(cnc3[nH]cc(C(O)c4ccc(Oc5ccccc5)cc4Cl)c23)NC1=O
InChIInChI=1S/C25H23ClN4O4/c1-25(13-33-2)24(32)29-19-12-28-23-20(21(19)30-25)17(11-27-23)22(31)16-9-8-15(10-18(16)26)34-14-6-4-3-5-7-14/h3-12,22,30-31H,13H2,1-2H3,(H,27,28)(H,29,32)/t22?,25-/m0/s1
InChIKeyILEPPHDSCPUQRC-TUXUZCGSSA-N
XLogP4.86
TPSA108.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217332
3-[[2-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217359
(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217421
12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 163362966
3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217536
(12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione
CID 163217439
(2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol
CID 175902626
(12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217356
3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 170083947
(12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 170084521
(2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol
CID 163362951
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

Frequently Asked Questions

What is the IUPAC name of (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The IUPAC name of (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 170083531) is (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.
What is the SMILES notation for (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The canonical SMILES for (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is COC[C@]1(C)Nc2c(cnc3[nH]cc(C(O)c4ccc(Oc5ccccc5)cc4Cl)c23)NC1=O.
What is the InChIKey of (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The InChIKey is ILEPPHDSCPUQRC-TUXUZCGSSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c1-25(13-33-2)24(32)29-19-12-28-23-20(21(19)30-25)17(11-27-23)22(31)16-9-8-15(10-18(16)26)34-14-6-4-3-5-7-14/h3-12,22,30-31H,13H2,1-2H3,(H,27,28)(H,29,32)/t22?,25-/m0/s1.
What are the key properties of (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 478.94 g/mol, XLogP of 4.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 170083531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).