9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one

C19H31N3O2 — CID 97148411

IUPAC9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C([C@H]1CCCNCC1)N1CCC2(CCC(=O)N(C3CC3)C2)CC1
InChIInChI=1S/C19H31N3O2/c23-17-5-7-19(14-22(17)16-3-4-16)8-12-21(13-9-19)18(24)15-2-1-10-20-11-6-15/h15-16,20H,1-14H2/t15-/m0/s1
InChIKeyCQKWTVAEKGOBMC-HNNXBMFYSA-N
MW333.48 g/mol
LogP1.77
Rot. Bonds2

About 9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one

9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97148411) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97148411
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C([C@H]1CCCNCC1)N1CCC2(CCC(=O)N(C3CC3)C2)CC1
InChIInChI=1S/C19H31N3O2/c23-17-5-7-19(14-22(17)16-3-4-16)8-12-21(13-9-19)18(24)15-2-1-10-20-11-6-15/h15-16,20H,1-14H2/t15-/m0/s1
InChIKeyCQKWTVAEKGOBMC-HNNXBMFYSA-N
XLogP1.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(azepane-4-carbonyl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72923495
9-[(4R)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97148412
2-cyclopropyl-8-(1,1-dioxothiane-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72909555
(6S)-2-cyclopropyl-8-(1,1-dioxothiane-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97142136
2-cyclopropyl-9-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97128373
2-cyclopropyl-9-[(2S)-2-(dimethylamino)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97156415
2-cyclopropyl-9-(2-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72900797
azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 131891807
ethane;piperidin-4-yl-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methanone
CID 176934946
2-cyclobutyl-9-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72858851
9-(3-chloro-5-fluorobenzoyl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72874255
2-cyclopentyl-9-(4-hydroxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72853987

Frequently Asked Questions

What is the IUPAC name of 9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one (CID 97148411) is 9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one is O=C([C@H]1CCCNCC1)N1CCC2(CCC(=O)N(C3CC3)C2)CC1.
What is the InChIKey of 9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is CQKWTVAEKGOBMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31N3O2/c23-17-5-7-19(14-22(17)16-3-4-16)8-12-21(13-9-19)18(24)15-2-1-10-20-11-6-15/h15-16,20H,1-14H2/t15-/m0/s1.
What are the key properties of 9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one?
9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 333.48 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4S)-azepane-4-carbonyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97148411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).