7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C19H20ClF3N2O3 — CID 142030989

IUPAC7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOC1=CC=CCC1(CN1CC(=O)Nc2ccc(Cl)cc2C1C(F)(F)F)OC
InChIInChI=1S/C19H20ClF3N2O3/c1-27-15-5-3-4-8-18(15,28-2)11-25-10-16(26)24-14-7-6-12(20)9-13(14)17(25)19(21,22)23/h3-7,9,17H,8,10-11H2,1-2H3,(H,24,26)
InChIKeyFBWSNMXEGHECCP-UHFFFAOYSA-N
MW416.83 g/mol
LogP4.07
Rot. Bonds4

About 7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 142030989) has the molecular formula C19H20ClF3N2O3 and a molecular weight of 416.83 g/mol. Its IUPAC name is 7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID142030989
Molecular FormulaC19H20ClF3N2O3
Molecular Weight416.83 g/mol
Exact Mass416.11
IUPAC Name7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOC1=CC=CCC1(CN1CC(=O)Nc2ccc(Cl)cc2C1C(F)(F)F)OC
InChIInChI=1S/C19H20ClF3N2O3/c1-27-15-5-3-4-8-18(15,28-2)11-25-10-16(26)24-14-7-6-12(20)9-13(14)17(25)19(21,22)23/h3-7,9,17H,8,10-11H2,1-2H3,(H,24,26)
InChIKeyFBWSNMXEGHECCP-UHFFFAOYSA-N
XLogP4.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 142030989) is 7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COC1=CC=CCC1(CN1CC(=O)Nc2ccc(Cl)cc2C1C(F)(F)F)OC.
What is the InChIKey of 7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is FBWSNMXEGHECCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O3/c1-27-15-5-3-4-8-18(15,28-2)11-25-10-16(26)24-14-7-6-12(20)9-13(14)17(25)19(21,22)23/h3-7,9,17H,8,10-11H2,1-2H3,(H,24,26).
What are the key properties of 7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 416.83 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 142030989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).