(5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine

C76H64N4O4 — CID 139094838

IUPAC(5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine
SMILESCOc1ccc(N2Cc3c(-c4ccccc4)oc(-c4ccccc4)c3[C@H](c3ccccc3)N(c3ccccc3)C2)cc1.COc1ccc(N2Cc3c(-c4ccccc4)oc(-c4ccccc4)c3[C@H](c3ccccc3)N(c3ccccc3)C2)cc1
InChIInChI=1S/2C38H32N2O2/c2*1-41-33-24-22-31(23-25-33)39-26-34-35(36(28-14-6-2-7-15-28)40(27-39)32-20-12-5-13-21-32)38(30-18-10-4-11-19-30)42-37(34)29-16-8-3-9-17-29/h2*2-25,36H,26-27H2,1H3/t2*36-/m00/s1
InChIKeyFNLGIRRZSHAZAR-DADSMOBCSA-N
MW1097.37 g/mol
LogP18.39
Rot. Bonds12

About (5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine

(5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine (PubChem CID 139094838) has the molecular formula C76H64N4O4 and a molecular weight of 1097.37 g/mol. Its IUPAC name is (5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine.

Molecular Properties

Compound Name(5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine
PubChem CID139094838
Molecular FormulaC76H64N4O4
Molecular Weight1097.37 g/mol
Exact Mass1096.49
IUPAC Name(5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine
SMILESCOc1ccc(N2Cc3c(-c4ccccc4)oc(-c4ccccc4)c3[C@H](c3ccccc3)N(c3ccccc3)C2)cc1.COc1ccc(N2Cc3c(-c4ccccc4)oc(-c4ccccc4)c3[C@H](c3ccccc3)N(c3ccccc3)C2)cc1
InChIInChI=1S/2C38H32N2O2/c2*1-41-33-24-22-31(23-25-33)39-26-34-35(36(28-14-6-2-7-15-28)40(27-39)32-20-12-5-13-21-32)38(30-18-10-4-11-19-30)42-37(34)29-16-8-3-9-17-29/h2*2-25,36H,26-27H2,1H3/t2*36-/m00/s1
InChIKeyFNLGIRRZSHAZAR-DADSMOBCSA-N
XLogP18.39
TPSA57.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.37
LogP ≤ 518.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine
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(1S,4R)-4-(4-methoxyphenyl)-7-methyl-1,3,5-triphenyl-1,4-dihydrofuro[3,4-d]oxazine
CID 102041985
(4S,5R)-4,5-bis(4-methoxyphenyl)-1,3-diphenylimidazolidine
CID 10961096
1-(4-methoxyphenyl)-3-phenyl-2,4-dihydrochromeno[4,3-d]pyrimidin-5-one
CID 172560964
(2R,3R)-2-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)-3-phenylazetidine
CID 10495239
1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one
CID 162138090
3-(4-methoxyphenyl)-1-oxido-5-phenyl-2,4-dihydroimidazol-1-ium
CID 11011000
3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium
CID 102509143
(2R)-2-(4-methoxyphenyl)-1-phenylpyrrolidine
CID 134967090
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
5-(4-methoxyphenyl)-2,3-diphenylfuran
CID 2733040
1,3-bis(4-methoxyphenyl)-5-(phenylmethoxymethylidene)-1,3-diazinane
CID 155934165

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine?
The IUPAC name of (5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine (CID 139094838) is (5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine.
What is the SMILES notation for (5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine?
The canonical SMILES for (5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine is COc1ccc(N2Cc3c(-c4ccccc4)oc(-c4ccccc4)c3[C@H](c3ccccc3)N(c3ccccc3)C2)cc1.COc1ccc(N2Cc3c(-c4ccccc4)oc(-c4ccccc4)c3[C@H](c3ccccc3)N(c3ccccc3)C2)cc1.
What is the InChIKey of (5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine?
The InChIKey is FNLGIRRZSHAZAR-DADSMOBCSA-N. The full InChI is InChI=1S/2C38H32N2O2/c2*1-41-33-24-22-31(23-25-33)39-26-34-35(36(28-14-6-2-7-15-28)40(27-39)32-20-12-5-13-21-32)38(30-18-10-4-11-19-30)42-37(34)29-16-8-3-9-17-29/h2*2-25,36H,26-27H2,1H3/t2*36-/m00/s1.
What are the key properties of (5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine?
(5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine has a molecular weight of 1097.37 g/mol, XLogP of 18.39, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-methoxyphenyl)-4,5,6,8-tetraphenyl-3,5-dihydro-1H-furo[3,4-e][1,3]diazepine is sourced from PubChem (CID 139094838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).