1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione

C26H25ClF2N4O5 — CID 158255191

IUPAC1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
SMILESCN1C(=O)CN(C2CC(O)C2)C(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClF2N4O5/c1-26(28,29)38-20-5-3-4-19(12-20)37-25-30-23-22(33(25)13-15-6-8-16(27)9-7-15)24(36)32(14-21(35)31(23)2)17-10-18(34)11-17/h3-9,12,17-18,34H,10-11,13-14H2,1-2H3
InChIKeyIZXFPWLQVZTSJA-UHFFFAOYSA-N
MW546.96 g/mol
LogP4.31
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione

1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione (PubChem CID 158255191) has the molecular formula C26H25ClF2N4O5 and a molecular weight of 546.96 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
PubChem CID158255191
Molecular FormulaC26H25ClF2N4O5
Molecular Weight546.96 g/mol
Exact Mass546.15
IUPAC Name1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
SMILESCN1C(=O)CN(C2CC(O)C2)C(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClF2N4O5/c1-26(28,29)38-20-5-3-4-19(12-20)37-25-30-23-22(33(25)13-15-6-8-16(27)9-7-15)24(36)32(14-21(35)31(23)2)17-10-18(34)11-17/h3-9,12,17-18,34H,10-11,13-14H2,1-2H3
InChIKeyIZXFPWLQVZTSJA-UHFFFAOYSA-N
XLogP4.31
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.96
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione (CID 158255191) is 1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione is CN1C(=O)CN(C2CC(O)C2)C(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione?
The InChIKey is IZXFPWLQVZTSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O5/c1-26(28,29)38-20-5-3-4-19(12-20)37-25-30-23-22(33(25)13-15-6-8-16(27)9-7-15)24(36)32(14-21(35)31(23)2)17-10-18(34)11-17/h3-9,12,17-18,34H,10-11,13-14H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione?
1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione has a molecular weight of 546.96 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-[3-(1,1-difluoroethoxy)phenoxy]-7-(3-hydroxycyclobutyl)-4-methyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione is sourced from PubChem (CID 158255191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).