[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol

C26H27ClF3N3O2 — CID 162573430

About [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol (PubChem CID 162573430) has the molecular formula C26H27ClF3N3O2 and a molecular weight of 505.97 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol
• PubChem CID: 162573430
• Molecular Formula: C26H27ClF3N3O2
• Molecular Weight: 505.97 g/mol
• Exact Mass: 505.17
• IUPAC Name: [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol
• SMILES: COc1nc2ccc(C(O)C3=CN=C(C)CCN3C)cc2c(Cl)c1CC1=CCC(C(F)(F)F)C=C1
• InChI: InChI=1S/C26H27ClF3N3O2/c1-15-10-11-33(2)22(14-31-15)24(34)17-6-9-21-19(13-17)23(27)20(25(32-21)35-3)12-16-4-7-18(8-5-16)26(28,29)30/h4-7,9,13-14,18,24,34H,8,10-12H2,1-3H3
• InChIKey: JGUANKLPYNKNKO-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 57.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.97
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol?

The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol (CID 162573430) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol.

What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol?

The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol is COc1nc2ccc(C(O)C3=CN=C(C)CCN3C)cc2c(Cl)c1CC1=CCC(C(F)(F)F)C=C1.

What is the InChIKey of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol?

The InChIKey is JGUANKLPYNKNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O2/c1-15-10-11-33(2)22(14-31-15)24(34)17-6-9-21-19(13-17)23(27)20(25(32-21)35-3)12-16-4-7-18(8-5-16)26(28,29)30/h4-7,9,13-14,18,24,34H,8,10-12H2,1-3H3.

What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol?

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol has a molecular weight of 505.97 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]quinolin-6-yl]-(4,7-dimethyl-5,6-dihydro-1,4-diazepin-3-yl)methanol is sourced from PubChem (CID 162573430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).