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

C17H22F3N3O — CID 54577798

IUPAC(5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(NC3CCCC3)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C17H22F3N3O/c1-16(17(19,20)10-24-9-15(21)23-16)13-8-12(6-7-14(13)18)22-11-4-2-3-5-11/h6-8,11,22H,2-5,9-10H2,1H3,(H2,21,23)/t16-/m1/s1
InChIKeyCNQDEIOUTDJDGX-MRXNPFEDSA-N
MW341.38 g/mol
LogP3.42
Rot. Bonds3

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

(5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine (PubChem CID 54577798) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is (5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
PubChem CID54577798
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name(5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(NC3CCCC3)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C17H22F3N3O/c1-16(17(19,20)10-24-9-15(21)23-16)13-8-12(6-7-14(13)18)22-11-4-2-3-5-11/h6-8,11,22H,2-5,9-10H2,1H3,(H2,21,23)/t16-/m1/s1
InChIKeyCNQDEIOUTDJDGX-MRXNPFEDSA-N
XLogP3.42
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine (CID 54577798) is (5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine is C[C@]1(c2cc(NC3CCCC3)ccc2F)N=C(N)COCC1(F)F.
What is the InChIKey of (5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The InChIKey is CNQDEIOUTDJDGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-16(17(19,20)10-24-9-15(21)23-16)13-8-12(6-7-14(13)18)22-11-4-2-3-5-11/h6-8,11,22H,2-5,9-10H2,1H3,(H2,21,23)/t16-/m1/s1.
What are the key properties of (5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
(5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine has a molecular weight of 341.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine is sourced from PubChem (CID 54577798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).