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

C21H27FN4O2 — CID 95550370

IUPAC(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCOc1ncc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C21H27FN4O2/c1-15(2)19-14-25(12-17-10-23-21(28-3)24-11-17)9-8-20(27)26(19)13-16-4-6-18(22)7-5-16/h4-7,10-11,15,19H,8-9,12-14H2,1-3H3/t19-/m0/s1
InChIKeyLZSWUSJOMWFIJN-IBGZPJMESA-N
MW386.47 g/mol
LogP2.88
Rot. Bonds6

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

(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95550370) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is (3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95550370
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCOc1ncc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C21H27FN4O2/c1-15(2)19-14-25(12-17-10-23-21(28-3)24-11-17)9-8-20(27)26(19)13-16-4-6-18(22)7-5-16/h4-7,10-11,15,19H,8-9,12-14H2,1-3H3/t19-/m0/s1
InChIKeyLZSWUSJOMWFIJN-IBGZPJMESA-N
XLogP2.88
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95550370) is (3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is COc1ncc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)cn1.
What is the InChIKey of (3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is LZSWUSJOMWFIJN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-15(2)19-14-25(12-17-10-23-21(28-3)24-11-17)9-8-20(27)26(19)13-16-4-6-18(22)7-5-16/h4-7,10-11,15,19H,8-9,12-14H2,1-3H3/t19-/m0/s1.
What are the key properties of (3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 386.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95550370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).