(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

C24H19ClN4O3 — CID 163363104

IUPAC(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
SMILESC[C@H](CO)c1nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c32)[nH]1
InChIInChI=1S/C24H19ClN4O3/c1-13(12-30)23-28-19-11-27-24-20(21(19)29-23)17(10-26-24)22(31)16-8-7-15(9-18(16)25)32-14-5-3-2-4-6-14/h2-11,13,30H,12H2,1H3,(H,26,27)(H,28,29)/t13-/m1/s1
InChIKeyOSAACKVGEDROEN-CYBMUJFWSA-N
MW446.89 g/mol
LogP5.21
Rot. Bonds6

About (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

(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 (PubChem CID 163363104) has the molecular formula C24H19ClN4O3 and a molecular weight of 446.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163363104
Molecular FormulaC24H19ClN4O3
Molecular Weight446.89 g/mol
Exact Mass446.11
IUPAC Name(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
SMILESC[C@H](CO)c1nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c32)[nH]1
InChIInChI=1S/C24H19ClN4O3/c1-13(12-30)23-28-19-11-27-24-20(21(19)29-23)17(10-26-24)22(31)16-8-7-15(9-18(16)25)32-14-5-3-2-4-6-14/h2-11,13,30H,12H2,1H3,(H,26,27)(H,28,29)/t13-/m1/s1
InChIKeyOSAACKVGEDROEN-CYBMUJFWSA-N
XLogP5.21
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CO)c1nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c32)[nH]1.
What is the InChIKey of (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?
The InChIKey is OSAACKVGEDROEN-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H19ClN4O3/c1-13(12-30)23-28-19-11-27-24-20(21(19)29-23)17(10-26-24)22(31)16-8-7-15(9-18(16)25)32-14-5-3-2-4-6-14/h2-11,13,30H,12H2,1H3,(H,26,27)(H,28,29)/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.89 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163363104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).