(3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one

C21H30FN3O3 — CID 95455969

IUPAC(3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(CC(=O)N2CCOCC2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H30FN3O3/c1-16(2)19-14-23(15-21(27)24-9-11-28-12-10-24)8-7-20(26)25(19)13-17-3-5-18(22)6-4-17/h3-6,16,19H,7-15H2,1-2H3/t19-/m0/s1
InChIKeyPRWPPPBGJNTGNA-IBGZPJMESA-N
MW391.49 g/mol
LogP1.74
Rot. Bonds5

About (3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one

(3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95455969) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is (3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95455969
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name(3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(CC(=O)N2CCOCC2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H30FN3O3/c1-16(2)19-14-23(15-21(27)24-9-11-28-12-10-24)8-7-20(26)25(19)13-17-3-5-18(22)6-4-17/h3-6,16,19H,7-15H2,1-2H3/t19-/m0/s1
InChIKeyPRWPPPBGJNTGNA-IBGZPJMESA-N
XLogP1.74
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95455969) is (3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@@H]1CN(CC(=O)N2CCOCC2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is PRWPPPBGJNTGNA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-16(2)19-14-23(15-21(27)24-9-11-28-12-10-24)8-7-20(26)25(19)13-17-3-5-18(22)6-4-17/h3-6,16,19H,7-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 391.49 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95455969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).