[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C29H32N4O3S — CID 3849936

IUPAC[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCC2(CC1)CCN(C(=O)C1(C)OCc3ccccc3-n3cccc31)C2
InChIInChI=1S/C29H32N4O3S/c1-28(24-10-6-15-33(24)23-9-4-3-7-21(23)19-36-28)27(35)32-18-13-29(20-32)11-16-31(17-12-29)26(34)22-8-5-14-30-25(22)37-2/h3-10,14-15H,11-13,16-20H2,1-2H3
InChIKeyXFZPBOJNIDXZMI-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.49
Rot. Bonds3

About [2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 3849936) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is [2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID3849936
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCC2(CC1)CCN(C(=O)C1(C)OCc3ccccc3-n3cccc31)C2
InChIInChI=1S/C29H32N4O3S/c1-28(24-10-6-15-33(24)23-9-4-3-7-21(23)19-36-28)27(35)32-18-13-29(20-32)11-16-31(17-12-29)26(34)22-8-5-14-30-25(22)37-2/h3-10,14-15H,11-13,16-20H2,1-2H3
InChIKeyXFZPBOJNIDXZMI-UHFFFAOYSA-N
XLogP4.49
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3411368
[2-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 3868214
4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carboxamide
CID 91435648
(2-methylsulfanyl-3-pyridinyl)-[2-(5-pyridin-2-ylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3868204
(2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3867363
8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3866845
but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3809575
N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide
CID 3784698
1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone
CID 3801745
N-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide
CID 3718684
3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one
CID 3337588
3-(furan-2-yl)-N-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]prop-2-enamide
CID 3720246

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 3849936) is [2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CCC2(CC1)CCN(C(=O)C1(C)OCc3ccccc3-n3cccc31)C2.
What is the InChIKey of [2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is XFZPBOJNIDXZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-28(24-10-6-15-33(24)23-9-4-3-7-21(23)19-36-28)27(35)32-18-13-29(20-32)11-16-31(17-12-29)26(34)22-8-5-14-30-25(22)37-2/h3-10,14-15H,11-13,16-20H2,1-2H3.
What are the key properties of [2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 516.67 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 3849936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).