N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide

C22H29N3O3 — CID 44777353

IUPACN-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCN2C(=O)c2ccccc21)NC1CCCCCC1
InChIInChI=1S/C22H29N3O3/c26-20(23-16-9-3-1-2-4-10-16)15-25-18-12-6-5-11-17(18)21(27)24-14-8-7-13-19(24)22(25)28/h5-6,11-12,16,19H,1-4,7-10,13-15H2,(H,23,26)
InChIKeyJFNYJWYRWQOKOQ-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.87
Rot. Bonds3

About N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide

N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide (PubChem CID 44777353) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
PubChem CID44777353
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCN2C(=O)c2ccccc21)NC1CCCCCC1
InChIInChI=1S/C22H29N3O3/c26-20(23-16-9-3-1-2-4-10-16)15-25-18-12-6-5-11-17(18)21(27)24-14-8-7-13-19(24)22(25)28/h5-6,11-12,16,19H,1-4,7-10,13-15H2,(H,23,26)
InChIKeyJFNYJWYRWQOKOQ-UHFFFAOYSA-N
XLogP2.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide with MolForge

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Related Compounds

2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(cyclohexylmethyl)acetamide
CID 16676113
2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide
CID 50829723
N-(2,2-dimethyloxan-4-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 78149783
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,2-dimethyloxan-4-yl)acetamide
CID 71692323
(6aS)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 7442534
N-(3-bromophenyl)-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 46386875
2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 96558780
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-benzhydrylacetamide
CID 44777693
methyl 2-[[2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetyl]amino]acetate
CID 163081378
ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate
CID 73256906
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 7442462
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 78149585

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The IUPAC name of N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide (CID 44777353) is N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide.
What is the SMILES notation for N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide is O=C(CN1C(=O)C2CCCCN2C(=O)c2ccccc21)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The InChIKey is JFNYJWYRWQOKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-20(23-16-9-3-1-2-4-10-16)15-25-18-12-6-5-11-17(18)21(27)24-14-8-7-13-19(24)22(25)28/h5-6,11-12,16,19H,1-4,7-10,13-15H2,(H,23,26).
What are the key properties of N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide has a molecular weight of 383.49 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 44777353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).