(6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C28H23N3O2 — CID 2281534

IUPAC(6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C(c1ccccc1)c1ccc2c(c1)NC1=CCCC(=O)[C@@H]1[C@H](c1c[nH]c3ccccc13)N2
InChIInChI=1S/C28H23N3O2/c32-25-12-6-11-23-26(25)27(20-16-29-21-10-5-4-9-19(20)21)31-22-14-13-18(15-24(22)30-23)28(33)17-7-2-1-3-8-17/h1-5,7-11,13-16,26-27,29-31H,6,12H2/t26-,27+/m1/s1
InChIKeyIIWSVSXQRGYOEA-SXOMAYOGSA-N
MW433.51 g/mol
LogP5.84
Rot. Bonds3

About (6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2281534) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is (6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2281534
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name(6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C(c1ccccc1)c1ccc2c(c1)NC1=CCCC(=O)[C@@H]1[C@H](c1c[nH]c3ccccc13)N2
InChIInChI=1S/C28H23N3O2/c32-25-12-6-11-23-26(25)27(20-16-29-21-10-5-4-9-19(20)21)31-22-14-13-18(15-24(22)30-23)28(33)17-7-2-1-3-8-17/h1-5,7-11,13-16,26-27,29-31H,6,12H2/t26-,27+/m1/s1
InChIKeyIIWSVSXQRGYOEA-SXOMAYOGSA-N
XLogP5.84
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2281534) is (6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C(c1ccccc1)c1ccc2c(c1)NC1=CCCC(=O)[C@@H]1[C@H](c1c[nH]c3ccccc13)N2.
What is the InChIKey of (6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is IIWSVSXQRGYOEA-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H23N3O2/c32-25-12-6-11-23-26(25)27(20-16-29-21-10-5-4-9-19(20)21)31-22-14-13-18(15-24(22)30-23)28(33)17-7-2-1-3-8-17/h1-5,7-11,13-16,26-27,29-31H,6,12H2/t26-,27+/m1/s1.
What are the key properties of (6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 433.51 g/mol, XLogP of 5.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR)-2-benzoyl-6-(1H-indol-3-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2281534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).