(2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone

C34H35N3O6 — CID 143736015

IUPAC(2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOc1ccc(C2C3=C(CC(C)(C)CO3)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)cc1OCc1ccccc1
InChIInChI=1S/C34H35N3O6/c1-20-29(35-21(2)43-20)33(39)37-25-12-9-13-26(38)30(25)36-24-17-34(3,4)19-42-32(24)31(37)23-14-15-27(40-5)28(16-23)41-18-22-10-7-6-8-11-22/h6-16,31,36,38H,17-19H2,1-5H3
InChIKeyGJPCUYOJZFOUKS-UHFFFAOYSA-N
MW581.67 g/mol
LogP7.06
Rot. Bonds6

About (2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone

(2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 143736015) has the molecular formula C34H35N3O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is (2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID143736015
Molecular FormulaC34H35N3O6
Molecular Weight581.67 g/mol
Exact Mass581.25
IUPAC Name(2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOc1ccc(C2C3=C(CC(C)(C)CO3)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)cc1OCc1ccccc1
InChIInChI=1S/C34H35N3O6/c1-20-29(35-21(2)43-20)33(39)37-25-12-9-13-26(38)30(25)36-24-17-34(3,4)19-42-32(24)31(37)23-14-15-27(40-5)28(16-23)41-18-22-10-7-6-8-11-22/h6-16,31,36,38H,17-19H2,1-5H3
InChIKeyGJPCUYOJZFOUKS-UHFFFAOYSA-N
XLogP7.06
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone (CID 143736015) is (2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone is COc1ccc(C2C3=C(CC(C)(C)CO3)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)cc1OCc1ccccc1.
What is the InChIKey of (2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is GJPCUYOJZFOUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O6/c1-20-29(35-21(2)43-20)33(39)37-25-12-9-13-26(38)30(25)36-24-17-34(3,4)19-42-32(24)31(37)23-14-15-27(40-5)28(16-23)41-18-22-10-7-6-8-11-22/h6-16,31,36,38H,17-19H2,1-5H3.
What are the key properties of (2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone?
(2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 581.67 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1,3-oxazol-4-yl)-[10-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 143736015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).