7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene

C27H28ClN3OS — CID 18917646

IUPAC7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
SMILESCc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)OC2
InChIInChI=1S/C27H28ClN3OS/c1-17(2)14-20-10-8-19(9-11-20)12-13-21-15-23-26(22-6-4-5-7-24(22)28)32-16-25-30-29-18(3)31(25)27(23)33-21/h4-11,15,17,26H,12-14,16H2,1-3H3
InChIKeyPLCQLHMAXRCSJG-UHFFFAOYSA-N
MW478.06 g/mol
LogP6.89
Rot. Bonds6

About 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene

7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene (PubChem CID 18917646) has the molecular formula C27H28ClN3OS and a molecular weight of 478.06 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene.

Molecular Properties

Compound Name7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
PubChem CID18917646
Molecular FormulaC27H28ClN3OS
Molecular Weight478.06 g/mol
Exact Mass477.16
IUPAC Name7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
SMILESCc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)OC2
InChIInChI=1S/C27H28ClN3OS/c1-17(2)14-20-10-8-19(9-11-20)12-13-21-15-23-26(22-6-4-5-7-24(22)28)32-16-25-30-29-18(3)31(25)27(23)33-21/h4-11,15,17,26H,12-14,16H2,1-3H3
InChIKeyPLCQLHMAXRCSJG-UHFFFAOYSA-N
XLogP6.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.06
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene with MolForge

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Related Compounds

7-(2-chlorophenyl)-13-methyl-4-[4-[4-(2-methylpropyl)phenyl]butyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14721144
9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 18917635
7-(2-chlorophenyl)-13-ethyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424045
7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424032
4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424037
1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol
CID 14649625
5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
CID 130345568
[2-amino-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-3-yl]-(2-chlorophenyl)methanone
CID 10692227
ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate
CID 70370143
8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 13105802
(9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 163298786
(9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid
CID 163298890

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The IUPAC name of 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene (CID 18917646) is 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene.
What is the SMILES notation for 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The canonical SMILES for 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene is Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)OC2.
What is the InChIKey of 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The InChIKey is PLCQLHMAXRCSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3OS/c1-17(2)14-20-10-8-19(9-11-20)12-13-21-15-23-26(22-6-4-5-7-24(22)28)32-16-25-30-29-18(3)31(25)27(23)33-21/h4-11,15,17,26H,12-14,16H2,1-3H3.
What are the key properties of 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene has a molecular weight of 478.06 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene is sourced from PubChem (CID 18917646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).