(3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one

C18H25F2N3O — CID 89489144

IUPAC(3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)NCCCN1[C@@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIInChI=1S/C18H25F2N3O/c1-11-18(24)22-7-2-8-23(11)13-4-5-14(17(21)10-13)15-9-12(19)3-6-16(15)20/h3,6,9,11,13-14,17H,2,4-5,7-8,10,21H2,1H3,(H,22,24)/t11-,13-,14-,17+/m1/s1
InChIKeyFVLZPUMJTGLBGO-GDLHICMESA-N
MW337.41 g/mol
LogP2.14
Rot. Bonds2

About (3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one

(3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 89489144) has the molecular formula C18H25F2N3O and a molecular weight of 337.41 g/mol. Its IUPAC name is (3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one
PubChem CID89489144
Molecular FormulaC18H25F2N3O
Molecular Weight337.41 g/mol
Exact Mass337.20
IUPAC Name(3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)NCCCN1[C@@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIInChI=1S/C18H25F2N3O/c1-11-18(24)22-7-2-8-23(11)13-4-5-14(17(21)10-13)15-9-12(19)3-6-16(15)20/h3,6,9,11,13-14,17H,2,4-5,7-8,10,21H2,1H3,(H,22,24)/t11-,13-,14-,17+/m1/s1
InChIKeyFVLZPUMJTGLBGO-GDLHICMESA-N
XLogP2.14
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one (CID 89489144) is (3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one is C[C@@H]1C(=O)NCCCN1[C@@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1.
What is the InChIKey of (3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is FVLZPUMJTGLBGO-GDLHICMESA-N. The full InChI is InChI=1S/C18H25F2N3O/c1-11-18(24)22-7-2-8-23(11)13-4-5-14(17(21)10-13)15-9-12(19)3-6-16(15)20/h3,6,9,11,13-14,17H,2,4-5,7-8,10,21H2,1H3,(H,22,24)/t11-,13-,14-,17+/m1/s1.
What are the key properties of (3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one?
(3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 337.41 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 89489144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).