1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea

C20H21FN4O3 — CID 3058269

IUPAC1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea
SMILESCC(CO)NC(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C
InChIInChI=1S/C20H21FN4O3/c1-12(11-26)23-20(28)24-13-7-8-17-15(9-13)19(22-10-18(27)25(17)2)14-5-3-4-6-16(14)21/h3-9,12,26H,10-11H2,1-2H3,(H2,23,24,28)
InChIKeyACPRSYWZZHKABT-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.14
Rot. Bonds4

About 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea

1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea (PubChem CID 3058269) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea
PubChem CID3058269
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea
SMILESCC(CO)NC(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C
InChIInChI=1S/C20H21FN4O3/c1-12(11-26)23-20(28)24-13-7-8-17-15(9-13)19(22-10-18(27)25(17)2)14-5-3-4-6-16(14)21/h3-9,12,26H,10-11H2,1-2H3,(H2,23,24,28)
InChIKeyACPRSYWZZHKABT-UHFFFAOYSA-N
XLogP2.14
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
CID 3058265
2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
CID 154414434
3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
CID 57010678
2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
CID 3637319
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea
CID 163768668
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 154087652
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028881
4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
CID 21024978
methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate
CID 54545105

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea?
The IUPAC name of 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea (CID 3058269) is 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea is CC(CO)NC(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea?
The InChIKey is ACPRSYWZZHKABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-12(11-26)23-20(28)24-13-7-8-17-15(9-13)19(22-10-18(27)25(17)2)14-5-3-4-6-16(14)21/h3-9,12,26H,10-11H2,1-2H3,(H2,23,24,28).
What are the key properties of 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea?
1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea has a molecular weight of 384.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea is sourced from PubChem (CID 3058269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).