methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate

C25H32N2O4 — CID 142598392

IUPACmethyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1CC(C)C)O[C@@H](c1ccc(O)cc1)CCN3C
InChIInChI=1S/C25H32N2O4/c1-16(2)14-27-15-19-13-24-21(11-18(19)12-22(27)25(29)30-4)26(3)10-9-23(31-24)17-5-7-20(28)8-6-17/h5-8,11,13,16,22-23,28H,9-10,12,14-15H2,1-4H3/t22-,23+/m0/s1
InChIKeyVRFCPBBBBGVERD-XZOQPEGZSA-N
MW424.54 g/mol
LogP3.91
Rot. Bonds4

About methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate

methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate (PubChem CID 142598392) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate
PubChem CID142598392
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namemethyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1CC(C)C)O[C@@H](c1ccc(O)cc1)CCN3C
InChIInChI=1S/C25H32N2O4/c1-16(2)14-27-15-19-13-24-21(11-18(19)12-22(27)25(29)30-4)26(3)10-9-23(31-24)17-5-7-20(28)8-6-17/h5-8,11,13,16,22-23,28H,9-10,12,14-15H2,1-4H3/t22-,23+/m0/s1
InChIKeyVRFCPBBBBGVERD-XZOQPEGZSA-N
XLogP3.91
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate?
The IUPAC name of methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate (CID 142598392) is methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate.
What is the SMILES notation for methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate?
The canonical SMILES for methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate is COC(=O)[C@@H]1Cc2cc3c(cc2CN1CC(C)C)O[C@@H](c1ccc(O)cc1)CCN3C.
What is the InChIKey of methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate?
The InChIKey is VRFCPBBBBGVERD-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-16(2)14-27-15-19-13-24-21(11-18(19)12-22(27)25(29)30-4)26(3)10-9-23(31-24)17-5-7-20(28)8-6-17/h5-8,11,13,16,22-23,28H,9-10,12,14-15H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate?
methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate is sourced from PubChem (CID 142598392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).