(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C35H30N4O4 — CID 139526824

IUPAC(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C35H30N4O4/c40-33(41)32-31-22-21-28(23-36(32)34(42)37(26-13-3-1-4-14-26)27-15-5-2-6-16-27)38(31)35(43)39-29-17-9-7-11-24(29)19-20-25-12-8-10-18-30(25)39/h1-20,28,31-32H,21-23H2,(H,40,41)/t28-,31+,32-/m0/s1
InChIKeySVIKLGXJKFQKFS-YXQUNVLPSA-N
MW570.65 g/mol
LogP6.99
Rot. Bonds3

About (1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526824) has the molecular formula C35H30N4O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is (1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526824
Molecular FormulaC35H30N4O4
Molecular Weight570.65 g/mol
Exact Mass570.23
IUPAC Name(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C35H30N4O4/c40-33(41)32-31-22-21-28(23-36(32)34(42)37(26-13-3-1-4-14-26)27-15-5-2-6-16-27)38(31)35(43)39-29-17-9-7-11-24(29)19-20-25-12-8-10-18-30(25)39/h1-20,28,31-32H,21-23H2,(H,40,41)/t28-,31+,32-/m0/s1
InChIKeySVIKLGXJKFQKFS-YXQUNVLPSA-N
XLogP6.99
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526824) is (1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of (1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is SVIKLGXJKFQKFS-YXQUNVLPSA-N. The full InChI is InChI=1S/C35H30N4O4/c40-33(41)32-31-22-21-28(23-36(32)34(42)37(26-13-3-1-4-14-26)27-15-5-2-6-16-27)38(31)35(43)39-29-17-9-7-11-24(29)19-20-25-12-8-10-18-30(25)39/h1-20,28,31-32H,21-23H2,(H,40,41)/t28-,31+,32-/m0/s1.
What are the key properties of (1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 570.65 g/mol, XLogP of 6.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).