(1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C35H30N4O6 — CID 139527070

IUPAC(1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N1c3ccccc3COc3ccccc31)N2C(=O)N1c2ccccc2COc2ccccc21
InChIInChI=1S/C35H30N4O6/c40-33(41)32-29-18-17-24(37(29)35(43)39-26-12-4-2-10-23(26)21-45-31-16-8-6-14-28(31)39)19-36(32)34(42)38-25-11-3-1-9-22(25)20-44-30-15-7-5-13-27(30)38/h1-16,24,29,32H,17-21H2,(H,40,41)/t24-,29+,32-/m0/s1
InChIKeyRWGWFBXRAVVULI-XXFUAGPLSA-N
MW602.65 g/mol
LogP6.29
Rot. Bonds1

About (1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139527070) has the molecular formula C35H30N4O6 and a molecular weight of 602.65 g/mol. Its IUPAC name is (1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139527070
Molecular FormulaC35H30N4O6
Molecular Weight602.65 g/mol
Exact Mass602.22
IUPAC Name(1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N1c3ccccc3COc3ccccc31)N2C(=O)N1c2ccccc2COc2ccccc21
InChIInChI=1S/C35H30N4O6/c40-33(41)32-29-18-17-24(37(29)35(43)39-26-12-4-2-10-23(26)21-45-31-16-8-6-14-28(31)39)19-36(32)34(42)38-25-11-3-1-9-22(25)20-44-30-15-7-5-13-27(30)38/h1-16,24,29,32H,17-21H2,(H,40,41)/t24-,29+,32-/m0/s1
InChIKeyRWGWFBXRAVVULI-XXFUAGPLSA-N
XLogP6.29
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (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) is (1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N1c3ccccc3COc3ccccc31)N2C(=O)N1c2ccccc2COc2ccccc21.
What is the InChIKey of (1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is RWGWFBXRAVVULI-XXFUAGPLSA-N. The full InChI is InChI=1S/C35H30N4O6/c40-33(41)32-29-18-17-24(37(29)35(43)39-26-12-4-2-10-23(26)21-45-31-16-8-6-14-28(31)39)19-36(32)34(42)38-25-11-3-1-9-22(25)20-44-30-15-7-5-13-27(30)38/h1-16,24,29,32H,17-21H2,(H,40,41)/t24-,29+,32-/m0/s1.
What are the key properties of (1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 602.65 g/mol, XLogP of 6.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139527070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).