(1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C36H33N3O4 — CID 139526977

IUPAC(1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(O)N1c3ccccc3C=Cc3ccccc31)N2C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H33N3O4/c40-34(32(26-13-3-1-4-14-26)27-15-5-2-6-16-27)38-28-21-22-31(38)33(35(41)42)37(23-28)36(43)39-29-17-9-7-11-24(29)19-20-25-12-8-10-18-30(25)39/h1-20,28,31-33,36,43H,21-23H2,(H,41,42)/t28-,31+,33-,36?/m0/s1
InChIKeyBHKIGODHLAURIA-NWAYDHJSSA-N
MW571.68 g/mol
LogP5.54
Rot. Bonds6

About (1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526977) has the molecular formula C36H33N3O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is (1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526977
Molecular FormulaC36H33N3O4
Molecular Weight571.68 g/mol
Exact Mass571.25
IUPAC Name(1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(O)N1c3ccccc3C=Cc3ccccc31)N2C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H33N3O4/c40-34(32(26-13-3-1-4-14-26)27-15-5-2-6-16-27)38-28-21-22-31(38)33(35(41)42)37(23-28)36(43)39-29-17-9-7-11-24(29)19-20-25-12-8-10-18-30(25)39/h1-20,28,31-33,36,43H,21-23H2,(H,41,42)/t28-,31+,33-,36?/m0/s1
InChIKeyBHKIGODHLAURIA-NWAYDHJSSA-N
XLogP5.54
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526531
(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526524
(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526824
1-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-diphenylethanone
CID 98176888
(1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526753
(1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 139526552
(1R,3R,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 175867549
4-(2,2-diphenylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616396
1-(2,2-diphenylacetyl)-N-methylazetidine-3-carboxamide
CID 136532080
(1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526827
(1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139527070
1-(2,2-diphenylacetyl)-N-methylpiperidine-4-carboxamide
CID 110350749

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526977) is (1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(O)N1c3ccccc3C=Cc3ccccc31)N2C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is BHKIGODHLAURIA-NWAYDHJSSA-N. The full InChI is InChI=1S/C36H33N3O4/c40-34(32(26-13-3-1-4-14-26)27-15-5-2-6-16-27)38-28-21-22-31(38)33(35(41)42)37(23-28)36(43)39-29-17-9-7-11-24(29)19-20-25-12-8-10-18-30(25)39/h1-20,28,31-33,36,43H,21-23H2,(H,41,42)/t28-,31+,33-,36?/m0/s1.
What are the key properties of (1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 571.68 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).