3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea

C25H26N4O3 — CID 123737822

IUPAC3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea
SMILESCN(C(=O)Nc1nc2ccccc2o1)C1C2C3C(C4Cc5ccc(O)cc5C1(C)C43)N2C
InChIInChI=1S/C25H26N4O3/c1-25-15-11-13(30)9-8-12(15)10-14-19(25)18-20(14)28(2)21(18)22(25)29(3)24(31)27-23-26-16-6-4-5-7-17(16)32-23/h4-9,11,14,18-22,30H,10H2,1-3H3,(H,26,27,31)
InChIKeyHBIRYIPDNCXRBM-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.44
Rot. Bonds2

About 3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea

3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea (PubChem CID 123737822) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea
PubChem CID123737822
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea
SMILESCN(C(=O)Nc1nc2ccccc2o1)C1C2C3C(C4Cc5ccc(O)cc5C1(C)C43)N2C
InChIInChI=1S/C25H26N4O3/c1-25-15-11-13(30)9-8-12(15)10-14-19(25)18-20(14)28(2)21(18)22(25)29(3)24(31)27-23-26-16-6-4-5-7-17(16)32-23/h4-9,11,14,18-22,30H,10H2,1-3H3,(H,26,27,31)
InChIKeyHBIRYIPDNCXRBM-UHFFFAOYSA-N
XLogP3.44
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea with MolForge

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Related Compounds

3-(1,3-benzoxazol-2-yl)-1-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 140778656
N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795837
4-[4-hydroxy-13-[(4-methanimidoylphenyl)carbamoyl-methylamino]-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 123144976
[(1R,5S)-1-(1,3-benzoxazol-2-ylamino)-3-azabicyclo[3.2.0]heptan-3-yl]-cyclopentylmethanone
CID 167926046
(4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
CID 128980664
2-(1,3-benzoxazol-2-ylamino)-N,N-dimethylacetamide
CID 60707856
N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine
CID 166810447
N-(1,3-benzoxazol-2-yl)-4-methoxycyclohexane-1-carboxamide
CID 112528197
N-(1,3-benzoxazol-2-yl)-3-methylthiophene-2-carboxamide
CID 112528150
N-(1,3-benzoxazol-2-yl)-2-(4,7-dimethyl-5-oxoimidazo[4,5-b]pyridin-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea (CID 123737822) is 3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea is CN(C(=O)Nc1nc2ccccc2o1)C1C2C3C(C4Cc5ccc(O)cc5C1(C)C43)N2C.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea?
The InChIKey is HBIRYIPDNCXRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-25-15-11-13(30)9-8-12(15)10-14-19(25)18-20(14)28(2)21(18)22(25)29(3)24(31)27-23-26-16-6-4-5-7-17(16)32-23/h4-9,11,14,18-22,30H,10H2,1-3H3,(H,26,27,31).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea?
3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea has a molecular weight of 430.51 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-1-(7-hydroxy-10,13-dimethyl-13-azapentacyclo[8.5.0.02,14.04,9.012,15]pentadeca-4(9),5,7-trien-11-yl)-1-methylurea is sourced from PubChem (CID 123737822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).