[5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone

C33H29ClFN3O4 — CID 143735877

IUPAC[5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2c3cccc(O)c3NC3=C(OCC(C)(C)C3)C2c2ccc(Oc3ccccc3Cl)cc2F)n1
InChIInChI=1S/C33H29ClFN3O4/c1-19-8-6-10-24(36-19)32(40)38-26-11-7-12-27(39)29(26)37-25-17-33(2,3)18-41-31(25)30(38)21-15-14-20(16-23(21)35)42-28-13-5-4-9-22(28)34/h4-16,30,37,39H,17-18H2,1-3H3
InChIKeyMHQHFQSJUMFIQV-UHFFFAOYSA-N
MW586.06 g/mol
LogP8.15
Rot. Bonds4

About [5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone

[5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 143735877) has the molecular formula C33H29ClFN3O4 and a molecular weight of 586.06 g/mol. Its IUPAC name is [5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID143735877
Molecular FormulaC33H29ClFN3O4
Molecular Weight586.06 g/mol
Exact Mass585.18
IUPAC Name[5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2c3cccc(O)c3NC3=C(OCC(C)(C)C3)C2c2ccc(Oc3ccccc3Cl)cc2F)n1
InChIInChI=1S/C33H29ClFN3O4/c1-19-8-6-10-24(36-19)32(40)38-26-11-7-12-27(39)29(26)37-25-17-33(2,3)18-41-31(25)30(38)21-15-14-20(16-23(21)35)42-28-13-5-4-9-22(28)34/h4-16,30,37,39H,17-18H2,1-3H3
InChIKeyMHQHFQSJUMFIQV-UHFFFAOYSA-N
XLogP8.15
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.06
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone (CID 143735877) is [5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)N2c3cccc(O)c3NC3=C(OCC(C)(C)C3)C2c2ccc(Oc3ccccc3Cl)cc2F)n1.
What is the InChIKey of [5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is MHQHFQSJUMFIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN3O4/c1-19-8-6-10-24(36-19)32(40)38-26-11-7-12-27(39)29(26)37-25-17-33(2,3)18-41-31(25)30(38)21-15-14-20(16-23(21)35)42-28-13-5-4-9-22(28)34/h4-16,30,37,39H,17-18H2,1-3H3.
What are the key properties of [5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone?
[5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 586.06 g/mol, XLogP of 8.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 143735877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).