6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one

C24H21Cl2N3O4 — CID 123328034

IUPAC6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(C=Cc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CN(C(=O)c1ccc3[nH]c(=O)oc3c1)C2
InChIInChI=1S/C24H21Cl2N3O4/c25-17-9-15(10-18(26)12-17)1-4-21(30)28-7-5-24(6-8-28)13-29(14-24)22(31)16-2-3-19-20(11-16)33-23(32)27-19/h1-4,9-12H,5-8,13-14H2,(H,27,32)
InChIKeyXCGGPJPPGDCVNV-UHFFFAOYSA-N
MW486.36 g/mol
LogP4.21
Rot. Bonds3

About 6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one

6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 123328034) has the molecular formula C24H21Cl2N3O4 and a molecular weight of 486.36 g/mol. Its IUPAC name is 6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one
PubChem CID123328034
Molecular FormulaC24H21Cl2N3O4
Molecular Weight486.36 g/mol
Exact Mass485.09
IUPAC Name6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(C=Cc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CN(C(=O)c1ccc3[nH]c(=O)oc3c1)C2
InChIInChI=1S/C24H21Cl2N3O4/c25-17-9-15(10-18(26)12-17)1-4-21(30)28-7-5-24(6-8-28)13-29(14-24)22(31)16-2-3-19-20(11-16)33-23(32)27-19/h1-4,9-12H,5-8,13-14H2,(H,27,32)
InChIKeyXCGGPJPPGDCVNV-UHFFFAOYSA-N
XLogP4.21
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 90018905
6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115
[4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 148927477
(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 90019034
5-(8-oxo-2,7-diazaspiro[4.4]nonane-2-carbonyl)-3H-1,3-benzoxazol-2-one
CID 138999475
6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110808610
3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile
CID 110400135
(3,5-dichlorophenyl)methyl (3aS,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185054
(3,5-dichlorophenyl)methyl (3aR,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185064
6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110815817

Frequently Asked Questions

What is the IUPAC name of 6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one (CID 123328034) is 6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one is O=C(C=Cc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CN(C(=O)c1ccc3[nH]c(=O)oc3c1)C2.
What is the InChIKey of 6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is XCGGPJPPGDCVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O4/c25-17-9-15(10-18(26)12-17)1-4-21(30)28-7-5-24(6-8-28)13-29(14-24)22(31)16-2-3-19-20(11-16)33-23(32)27-19/h1-4,9-12H,5-8,13-14H2,(H,27,32).
What are the key properties of 6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one?
6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 486.36 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[3-(3,5-dichlorophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 123328034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).