(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide

C23H25N3O4 — CID 125417957

IUPAC(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
SMILESC=CCNC(=O)N1C[C@@H]2Oc3cc(-c4cccc(OC)c4)ccc3C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C23H25N3O4/c1-4-10-24-23(28)26-13-19-21(14-26)30-20-12-16(8-9-18(20)22(27)25(19)2)15-6-5-7-17(11-15)29-3/h4-9,11-12,19,21H,1,10,13-14H2,2-3H3,(H,24,28)/t19-,21+/m1/s1
InChIKeyMJHMUUYQRVHDOF-CTNGQTDRSA-N
MW407.47 g/mol
LogP2.78
Rot. Bonds4

About (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide

(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide (PubChem CID 125417957) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
PubChem CID125417957
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
SMILESC=CCNC(=O)N1C[C@@H]2Oc3cc(-c4cccc(OC)c4)ccc3C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C23H25N3O4/c1-4-10-24-23(28)26-13-19-21(14-26)30-20-12-16(8-9-18(20)22(27)25(19)2)15-6-5-7-17(11-15)29-3/h4-9,11-12,19,21H,1,10,13-14H2,2-3H3,(H,24,28)/t19-,21+/m1/s1
InChIKeyMJHMUUYQRVHDOF-CTNGQTDRSA-N
XLogP2.78
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 162801182
8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 163097766
(3aR,10aS)-4-methyl-5-oxo-N-prop-2-enyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417024
(3aR,10aS)-2-[(2-chlorophenyl)methyl]-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418471
8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799905
(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125417743
2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide
CID 42862621
(3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417030
N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 162799837
(2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide
CID 93339140
(3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125417343
(3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418694

Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide (CID 125417957) is (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide is C=CCNC(=O)N1C[C@@H]2Oc3cc(-c4cccc(OC)c4)ccc3C(=O)N(C)[C@@H]2C1.
What is the InChIKey of (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The InChIKey is MJHMUUYQRVHDOF-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-4-10-24-23(28)26-13-19-21(14-26)30-20-12-16(8-9-18(20)22(27)25(19)2)15-6-5-7-17(11-15)29-3/h4-9,11-12,19,21H,1,10,13-14H2,2-3H3,(H,24,28)/t19-,21+/m1/s1.
What are the key properties of (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 125417957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).