5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C34H35ClF2N4O2 — CID 19056401

IUPAC5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)cc2F)CC1
InChIInChI=1S/C34H35ClF2N4O2/c1-21-8-9-22(35)16-29(21)39-12-14-40(15-13-39)31(43)20-41-28-7-5-4-6-26(28)38-27-18-34(2,3)19-30(42)32(27)33(41)24-11-10-23(36)17-25(24)37/h4-11,16-17,33,38H,12-15,18-20H2,1-3H3
InChIKeyZMTMTUMYWSLDSY-UHFFFAOYSA-N
MW605.13 g/mol
LogP6.89
Rot. Bonds4

About 5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056401) has the molecular formula C34H35ClF2N4O2 and a molecular weight of 605.13 g/mol. Its IUPAC name is 5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID19056401
Molecular FormulaC34H35ClF2N4O2
Molecular Weight605.13 g/mol
Exact Mass604.24
IUPAC Name5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)cc2F)CC1
InChIInChI=1S/C34H35ClF2N4O2/c1-21-8-9-22(35)16-29(21)39-12-14-40(15-13-39)31(43)20-41-28-7-5-4-6-26(28)38-27-18-34(2,3)19-30(42)32(27)33(41)24-11-10-23(36)17-25(24)37/h4-11,16-17,33,38H,12-15,18-20H2,1-3H3
InChIKeyZMTMTUMYWSLDSY-UHFFFAOYSA-N
XLogP6.89
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.13
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056401) is 5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc(Cl)cc1N1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)cc2F)CC1.
What is the InChIKey of 5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZMTMTUMYWSLDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF2N4O2/c1-21-8-9-22(35)16-29(21)39-12-14-40(15-13-39)31(43)20-41-28-7-5-4-6-26(28)38-27-18-34(2,3)19-30(42)32(27)33(41)24-11-10-23(36)17-25(24)37/h4-11,16-17,33,38H,12-15,18-20H2,1-3H3.
What are the key properties of 5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 605.13 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).