(5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine

C17H23F2N3O — CID 54577799

IUPAC(5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(NC3CCCC3)ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C17H23F2N3O/c1-17(15(19)9-23-10-16(20)22-17)13-8-12(6-7-14(13)18)21-11-4-2-3-5-11/h6-8,11,15,21H,2-5,9-10H2,1H3,(H2,20,22)/t15-,17+/m0/s1
InChIKeyVEPRUKGCDQHQNL-DOTOQJQBSA-N
MW323.39 g/mol
LogP3.12
Rot. Bonds3

About (5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine

(5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (PubChem CID 54577799) has the molecular formula C17H23F2N3O and a molecular weight of 323.39 g/mol. Its IUPAC name is (5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
PubChem CID54577799
Molecular FormulaC17H23F2N3O
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(NC3CCCC3)ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C17H23F2N3O/c1-17(15(19)9-23-10-16(20)22-17)13-8-12(6-7-14(13)18)21-11-4-2-3-5-11/h6-8,11,15,21H,2-5,9-10H2,1H3,(H2,20,22)/t15-,17+/m0/s1
InChIKeyVEPRUKGCDQHQNL-DOTOQJQBSA-N
XLogP3.12
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (CID 54577799) is (5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is C[C@]1(c2cc(NC3CCCC3)ccc2F)N=C(N)COC[C@@H]1F.
What is the InChIKey of (5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The InChIKey is VEPRUKGCDQHQNL-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H23F2N3O/c1-17(15(19)9-23-10-16(20)22-17)13-8-12(6-7-14(13)18)21-11-4-2-3-5-11/h6-8,11,15,21H,2-5,9-10H2,1H3,(H2,20,22)/t15-,17+/m0/s1.
What are the key properties of (5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
(5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine has a molecular weight of 323.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 54577799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).