(7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

C24H31N5O2 — CID 168910192

IUPAC(7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC=C[C@H]1[C@H](C)NCCCN1c1nccc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C24H31N5O2/c1-3-19-16(2)25-13-7-15-29(19)23-26-14-10-18(27-23)21-17-8-6-12-24(22(17)28-31-21)11-5-4-9-20(24)30/h3,10,14,16,19,25H,1,4-9,11-13,15H2,2H3/t16-,19-,24+/m0/s1
InChIKeyHQLPZRWHYMXONH-TVVUZDRGSA-N
MW421.55 g/mol
LogP3.59
Rot. Bonds3

About (7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168910192) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168910192
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name(7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC=C[C@H]1[C@H](C)NCCCN1c1nccc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C24H31N5O2/c1-3-19-16(2)25-13-7-15-29(19)23-26-14-10-18(27-23)21-17-8-6-12-24(22(17)28-31-21)11-5-4-9-20(24)30/h3,10,14,16,19,25H,1,4-9,11-13,15H2,2H3/t16-,19-,24+/m0/s1
InChIKeyHQLPZRWHYMXONH-TVVUZDRGSA-N
XLogP3.59
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrido[4,3-d][1,2]oxazol-5-amine
CID 24971417
3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]pyrido[4,3-d][1,2]oxazol-5-amine
CID 24971419
N1-[4-(3-phenylisoxazol-5-yl)pyrimidin-2-yl]acetamide
CID 2745719
2-Pyrimidinamine, N-cyclohexyl-4-[3-phenyl-5-(1-piperidinylmethyl)-4-isoxazolyl]-
CID 10093433
3-phenyl-N-[(1S)-1-phenylethyl]pyrido[4,3-d][1,2]oxazol-5-amine
CID 24971416
3-benzyl-N-[(1S)-1-phenylethyl]pyrido[4,3-d][1,2]oxazol-5-amine
CID 24971424
N-[4-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrimidin-2-yl]acetamide
CID 2745751
N-{[5-(4-methylphenyl)isoxazol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70740701
[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 145991005
N-(3-imidazol-1-ylpropyl)-3-methyl-5-phenyl-[1,2]oxazolo[4,5-b]pyridin-7-amine
CID 134805337
1-[[4-[2-(Cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-4-carboxamide
CID 9982526
N-cyclohexyl-4-[3-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2-oxazol-4-yl]pyrimidin-2-amine
CID 10025992

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168910192) is (7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is C=C[C@H]1[C@H](C)NCCCN1c1nccc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1.
What is the InChIKey of (7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is HQLPZRWHYMXONH-TVVUZDRGSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-3-19-16(2)25-13-7-15-29(19)23-26-14-10-18(27-23)21-17-8-6-12-24(22(17)28-31-21)11-5-4-9-20(24)30/h3,10,14,16,19,25H,1,4-9,11-13,15H2,2H3/t16-,19-,24+/m0/s1.
What are the key properties of (7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 421.55 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[2-[(2S,3S)-2-ethenyl-3-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168910192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).