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

C28H29FN2O4 — CID 142598380

IUPACmethyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1Cc1cccc(F)c1)O[C@@H](c1ccc(O)cc1)CCN3C
InChIInChI=1S/C28H29FN2O4/c1-30-11-10-26(19-6-8-23(32)9-7-19)35-27-15-21-17-31(16-18-4-3-5-22(29)12-18)25(28(33)34-2)14-20(21)13-24(27)30/h3-9,12-13,15,25-26,32H,10-11,14,16-17H2,1-2H3/t25-,26+/m0/s1
InChIKeyCHNLYNKTTGEIIG-IZZNHLLZSA-N
MW476.55 g/mol
LogP4.59
Rot. Bonds4

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

methyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate (PubChem CID 142598380) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is methyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate
PubChem CID142598380
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Namemethyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1Cc1cccc(F)c1)O[C@@H](c1ccc(O)cc1)CCN3C
InChIInChI=1S/C28H29FN2O4/c1-30-11-10-26(19-6-8-23(32)9-7-19)35-27-15-21-17-31(16-18-4-3-5-22(29)12-18)25(28(33)34-2)14-20(21)13-24(27)30/h3-9,12-13,15,25-26,32H,10-11,14,16-17H2,1-2H3/t25-,26+/m0/s1
InChIKeyCHNLYNKTTGEIIG-IZZNHLLZSA-N
XLogP4.59
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.59
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)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate?
The IUPAC name of methyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate (CID 142598380) is methyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate.
What is the SMILES notation for methyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate?
The canonical SMILES for methyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate is COC(=O)[C@@H]1Cc2cc3c(cc2CN1Cc1cccc(F)c1)O[C@@H](c1ccc(O)cc1)CCN3C.
What is the InChIKey of methyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate?
The InChIKey is CHNLYNKTTGEIIG-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-30-11-10-26(19-6-8-23(32)9-7-19)35-27-15-21-17-31(16-18-4-3-5-22(29)12-18)25(28(33)34-2)14-20(21)13-24(27)30/h3-9,12-13,15,25-26,32H,10-11,14,16-17H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of methyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate?
methyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate is sourced from PubChem (CID 142598380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).