(1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one

C19H19NO3 — CID 71505602

IUPAC(1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one
SMILESCOc1ccc([C@@H]2C(=O)C[C@H]3Oc4ccc(C)cc4N[C@H]32)cc1
InChIInChI=1S/C19H19NO3/c1-11-3-8-16-14(9-11)20-19-17(23-16)10-15(21)18(19)12-4-6-13(22-2)7-5-12/h3-9,17-20H,10H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyRCGPIPOZZOAQNS-GUDVDZBRSA-N
MW309.37 g/mol
LogP3.30
Rot. Bonds2

About (1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one

(1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one (PubChem CID 71505602) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one
PubChem CID71505602
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one
SMILESCOc1ccc([C@@H]2C(=O)C[C@H]3Oc4ccc(C)cc4N[C@H]32)cc1
InChIInChI=1S/C19H19NO3/c1-11-3-8-16-14(9-11)20-19-17(23-16)10-15(21)18(19)12-4-6-13(22-2)7-5-12/h3-9,17-20H,10H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyRCGPIPOZZOAQNS-GUDVDZBRSA-N
XLogP3.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 50823441
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CID 6929817
(4R)-4-(4-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one
CID 101014337
3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 135032687
3-(3-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 116837497
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10543362
6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 71753924
(4S)-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104946403
N,N-dimethyl-4-[(2S)-5-methyl-2,3-dihydro-1,3-benzoxazol-2-yl]aniline
CID 6929903
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
4-(4-methoxyphenyl)-7-methyl-4,6-dihydro-3H-pyrano[3,2-c]pyridine-2,5-dione
CID 71755298
4-[4-(4-methoxyphenyl)-7-methyl-3,4-dihydro-2H-chromen-3-yl]phenol
CID 134170323

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one?
The IUPAC name of (1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one (CID 71505602) is (1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one.
What is the SMILES notation for (1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one?
The canonical SMILES for (1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one is COc1ccc([C@@H]2C(=O)C[C@H]3Oc4ccc(C)cc4N[C@H]32)cc1.
What is the InChIKey of (1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one?
The InChIKey is RCGPIPOZZOAQNS-GUDVDZBRSA-N. The full InChI is InChI=1S/C19H19NO3/c1-11-3-8-16-14(9-11)20-19-17(23-16)10-15(21)18(19)12-4-6-13(22-2)7-5-12/h3-9,17-20H,10H2,1-2H3/t17-,18-,19-/m1/s1.
What are the key properties of (1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one?
(1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one has a molecular weight of 309.37 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,9aS)-1-(4-methoxyphenyl)-7-methyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one is sourced from PubChem (CID 71505602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).