2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide

C33H32ClFN4O2 — CID 19056083

IUPAC2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c3ccc(F)cc13)C2c1ccccc1Cl
InChIInChI=1S/C33H32ClFN4O2/c1-33(2)16-27-31(29(40)17-33)32(22-7-3-4-8-24(22)34)39(28-10-6-5-9-26(28)38-27)19-30(41)36-14-13-20-18-37-25-12-11-21(35)15-23(20)25/h3-12,15,18,32,37-38H,13-14,16-17,19H2,1-2H3,(H,36,41)
InChIKeyAZNNSGZWEDMCII-UHFFFAOYSA-N
MW571.10 g/mol
LogP6.94
Rot. Bonds6

About 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide

2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide (PubChem CID 19056083) has the molecular formula C33H32ClFN4O2 and a molecular weight of 571.10 g/mol. Its IUPAC name is 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
PubChem CID19056083
Molecular FormulaC33H32ClFN4O2
Molecular Weight571.10 g/mol
Exact Mass570.22
IUPAC Name2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c3ccc(F)cc13)C2c1ccccc1Cl
InChIInChI=1S/C33H32ClFN4O2/c1-33(2)16-27-31(29(40)17-33)32(22-7-3-4-8-24(22)34)39(28-10-6-5-9-26(28)38-27)19-30(41)36-14-13-20-18-37-25-12-11-21(35)15-23(20)25/h3-12,15,18,32,37-38H,13-14,16-17,19H2,1-2H3,(H,36,41)
InChIKeyAZNNSGZWEDMCII-UHFFFAOYSA-N
XLogP6.94
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.10
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide (CID 19056083) is 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c3ccc(F)cc13)C2c1ccccc1Cl.
What is the InChIKey of 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide?
The InChIKey is AZNNSGZWEDMCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN4O2/c1-33(2)16-27-31(29(40)17-33)32(22-7-3-4-8-24(22)34)39(28-10-6-5-9-26(28)38-27)19-30(41)36-14-13-20-18-37-25-12-11-21(35)15-23(20)25/h3-12,15,18,32,37-38H,13-14,16-17,19H2,1-2H3,(H,36,41).
What are the key properties of 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide?
2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide has a molecular weight of 571.10 g/mol, XLogP of 6.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 19056083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).