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

C33H36FN3O5 — CID 143735930

IUPAC[5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2c3cccc(O)c3NC3=C(OCC(C)(C)C3)C2c2ccc(OCC3=CCCCC3)cc2F)c(C)o1
InChIInChI=1S/C33H36FN3O5/c1-19-28(35-20(2)42-19)32(39)37-26-11-8-12-27(38)29(26)36-25-16-33(3,4)18-41-31(25)30(37)23-14-13-22(15-24(23)34)40-17-21-9-6-5-7-10-21/h8-9,11-15,30,36,38H,5-7,10,16-18H2,1-4H3
InChIKeyQHNLDPFOVVQAMT-UHFFFAOYSA-N
MW573.67 g/mol
LogP7.49
Rot. Bonds5

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

[5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone (PubChem CID 143735930) has the molecular formula C33H36FN3O5 and a molecular weight of 573.67 g/mol. Its IUPAC name is [5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
PubChem CID143735930
Molecular FormulaC33H36FN3O5
Molecular Weight573.67 g/mol
Exact Mass573.26
IUPAC Name[5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2c3cccc(O)c3NC3=C(OCC(C)(C)C3)C2c2ccc(OCC3=CCCCC3)cc2F)c(C)o1
InChIInChI=1S/C33H36FN3O5/c1-19-28(35-20(2)42-19)32(39)37-26-11-8-12-27(38)29(26)36-25-16-33(3,4)18-41-31(25)30(37)23-14-13-22(15-24(23)34)40-17-21-9-6-5-7-10-21/h8-9,11-15,30,36,38H,5-7,10,16-18H2,1-4H3
InChIKeyQHNLDPFOVVQAMT-UHFFFAOYSA-N
XLogP7.49
TPSA97.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone (CID 143735930) is [5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone is Cc1nc(C(=O)N2c3cccc(O)c3NC3=C(OCC(C)(C)C3)C2c2ccc(OCC3=CCCCC3)cc2F)c(C)o1.
What is the InChIKey of [5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The InChIKey is QHNLDPFOVVQAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O5/c1-19-28(35-20(2)42-19)32(39)37-26-11-8-12-27(38)29(26)36-25-16-33(3,4)18-41-31(25)30(37)23-14-13-22(15-24(23)34)40-17-21-9-6-5-7-10-21/h8-9,11-15,30,36,38H,5-7,10,16-18H2,1-4H3.
What are the key properties of [5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
[5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone has a molecular weight of 573.67 g/mol, XLogP of 7.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(cyclohexen-1-ylmethoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 143735930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).