2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide

C32H30ClN3O3 — CID 122376550

IUPAC2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide
SMILESCc1cc(NC(=O)C(c2ccccc2)N2CC(=O)Nc3cc(Cl)ccc3C2=O)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C32H30ClN3O3/c1-18(2)22-11-10-19(3)29-25(15-22)20(4)14-27(29)35-31(38)30(21-8-6-5-7-9-21)36-17-28(37)34-26-16-23(33)12-13-24(26)32(36)39/h5-16,18,30H,17H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyOTROXDLXKMWDIF-UHFFFAOYSA-N
MW540.06 g/mol
LogP6.96
Rot. Bonds5

About 2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide

2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide (PubChem CID 122376550) has the molecular formula C32H30ClN3O3 and a molecular weight of 540.06 g/mol. Its IUPAC name is 2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide
PubChem CID122376550
Molecular FormulaC32H30ClN3O3
Molecular Weight540.06 g/mol
Exact Mass539.20
IUPAC Name2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide
SMILESCc1cc(NC(=O)C(c2ccccc2)N2CC(=O)Nc3cc(Cl)ccc3C2=O)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C32H30ClN3O3/c1-18(2)22-11-10-19(3)29-25(15-22)20(4)14-27(29)35-31(38)30(21-8-6-5-7-9-21)36-17-28(37)34-26-16-23(33)12-13-24(26)32(36)39/h5-16,18,30H,17H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyOTROXDLXKMWDIF-UHFFFAOYSA-N
XLogP6.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide?
The IUPAC name of 2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide (CID 122376550) is 2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide.
What is the SMILES notation for 2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide?
The canonical SMILES for 2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide is Cc1cc(NC(=O)C(c2ccccc2)N2CC(=O)Nc3cc(Cl)ccc3C2=O)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide?
The InChIKey is OTROXDLXKMWDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O3/c1-18(2)22-11-10-19(3)29-25(15-22)20(4)14-27(29)35-31(38)30(21-8-6-5-7-9-21)36-17-28(37)34-26-16-23(33)12-13-24(26)32(36)39/h5-16,18,30H,17H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of 2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide?
2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide has a molecular weight of 540.06 g/mol, XLogP of 6.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-phenylacetamide is sourced from PubChem (CID 122376550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).