6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C28H27ClFN3O — CID 45271543

IUPAC6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(c3ccc(N(C)C)cc3)CC1=O)N2
InChIInChI=1S/C28H27ClFN3O/c1-16-7-12-22-23(13-16)32-28(26-20(29)5-4-6-21(26)30)27-24(31-22)14-18(15-25(27)34)17-8-10-19(11-9-17)33(2)3/h4-13,18,28,31-32H,14-15H2,1-3H3
InChIKeyCPBYIULRURBMEX-UHFFFAOYSA-N
MW476.00 g/mol
LogP6.83
Rot. Bonds3

About 6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 45271543) has the molecular formula C28H27ClFN3O and a molecular weight of 476.00 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID45271543
Molecular FormulaC28H27ClFN3O
Molecular Weight476.00 g/mol
Exact Mass475.18
IUPAC Name6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(c3ccc(N(C)C)cc3)CC1=O)N2
InChIInChI=1S/C28H27ClFN3O/c1-16-7-12-22-23(13-16)32-28(26-20(29)5-4-6-21(26)30)27-24(31-22)14-18(15-25(27)34)17-8-10-19(11-9-17)33(2)3/h4-13,18,28,31-32H,14-15H2,1-3H3
InChIKeyCPBYIULRURBMEX-UHFFFAOYSA-N
XLogP6.83
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 45271543) is 6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(c3ccc(N(C)C)cc3)CC1=O)N2.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CPBYIULRURBMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O/c1-16-7-12-22-23(13-16)32-28(26-20(29)5-4-6-21(26)30)27-24(31-22)14-18(15-25(27)34)17-8-10-19(11-9-17)33(2)3/h4-13,18,28,31-32H,14-15H2,1-3H3.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 476.00 g/mol, XLogP of 6.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 45271543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).