(3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone

C27H32FN3O2 — CID 162730527

IUPAC(3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
SMILESC=C(/C(C)=C/c1cc(F)ccc1C)N1CCOc2cc(C(=O)N3CCCC(N)C3)cc(C)c21
InChIInChI=1S/C27H32FN3O2/c1-17-7-8-23(28)14-21(17)12-18(2)20(4)31-10-11-33-25-15-22(13-19(3)26(25)31)27(32)30-9-5-6-24(29)16-30/h7-8,12-15,24H,4-6,9-11,16,29H2,1-3H3/b18-12+
InChIKeyLDKYRZJSIWVDSP-LDADJPATSA-N
MW449.57 g/mol
LogP4.82
Rot. Bonds4

About (3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone

(3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone (PubChem CID 162730527) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
PubChem CID162730527
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Name(3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
SMILESC=C(/C(C)=C/c1cc(F)ccc1C)N1CCOc2cc(C(=O)N3CCCC(N)C3)cc(C)c21
InChIInChI=1S/C27H32FN3O2/c1-17-7-8-23(28)14-21(17)12-18(2)20(4)31-10-11-33-25-15-22(13-19(3)26(25)31)27(32)30-9-5-6-24(29)16-30/h7-8,12-15,24H,4-6,9-11,16,29H2,1-3H3/b18-12+
InChIKeyLDKYRZJSIWVDSP-LDADJPATSA-N
XLogP4.82
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone with MolForge

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Related Compounds

(3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine
CID 162730519
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 102978340
(3-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 61297571
(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374
2-(3-aminopiperidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 103428976
[3-(aminomethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone;hydrochloride
CID 119465078
(3-aminopiperidin-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119379154
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748
(3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone
CID 107023968
(3-aminopiperidin-1-yl)-(3-methylsulfanylphenyl)methanone
CID 141208538
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone (CID 162730527) is (3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone is C=C(/C(C)=C/c1cc(F)ccc1C)N1CCOc2cc(C(=O)N3CCCC(N)C3)cc(C)c21.
What is the InChIKey of (3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone?
The InChIKey is LDKYRZJSIWVDSP-LDADJPATSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-17-7-8-23(28)14-21(17)12-18(2)20(4)31-10-11-33-25-15-22(13-19(3)26(25)31)27(32)30-9-5-6-24(29)16-30/h7-8,12-15,24H,4-6,9-11,16,29H2,1-3H3/b18-12+.
What are the key properties of (3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone?
(3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone has a molecular weight of 449.57 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone is sourced from PubChem (CID 162730527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).