[5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone

C32H28F2N4O4 — CID 143735806

IUPAC[5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone
SMILESCC1(C)COC2=C(C1)Nc1c(O)cccc1N(C(=O)c1cnccn1)C2c1ccc(OCc2cccc(F)c2)cc1F
InChIInChI=1S/C32H28F2N4O4/c1-32(2)15-24-30(42-18-32)29(22-10-9-21(14-23(22)34)41-17-19-5-3-6-20(33)13-19)38(31(40)25-16-35-11-12-36-25)26-7-4-8-27(39)28(26)37-24/h3-14,16,29,37,39H,15,17-18H2,1-2H3
InChIKeyLLOROUZLHYDQNR-UHFFFAOYSA-N
MW570.60 g/mol
LogP6.51
Rot. Bonds5

About [5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone

[5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone (PubChem CID 143735806) has the molecular formula C32H28F2N4O4 and a molecular weight of 570.60 g/mol. Its IUPAC name is [5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone
PubChem CID143735806
Molecular FormulaC32H28F2N4O4
Molecular Weight570.60 g/mol
Exact Mass570.21
IUPAC Name[5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone
SMILESCC1(C)COC2=C(C1)Nc1c(O)cccc1N(C(=O)c1cnccn1)C2c1ccc(OCc2cccc(F)c2)cc1F
InChIInChI=1S/C32H28F2N4O4/c1-32(2)15-24-30(42-18-32)29(22-10-9-21(14-23(22)34)41-17-19-5-3-6-20(33)13-19)38(31(40)25-16-35-11-12-36-25)26-7-4-8-27(39)28(26)37-24/h3-14,16,29,37,39H,15,17-18H2,1-2H3
InChIKeyLLOROUZLHYDQNR-UHFFFAOYSA-N
XLogP6.51
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone with MolForge

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Related Compounds

6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574813
[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
[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
6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 143735570
[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 143736014
6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574809
[4-(2,2-dimethylbutyl)-2-[2-fluoro-4-(thiophen-3-ylmethoxy)phenyl]-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-pyrazin-2-ylmethanone;formaldehyde
CID 143735908
(2,5-dimethyl-1,3-oxazol-4-yl)-[5-[2-fluoro-4-[[3-(methoxymethoxy)phenyl]methoxy]phenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
CID 89250930
(2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
CID 25005872
(2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
CID 143735715
[4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
CID 143736068
(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

Frequently Asked Questions

What is the IUPAC name of [5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone (CID 143735806) is [5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone is CC1(C)COC2=C(C1)Nc1c(O)cccc1N(C(=O)c1cnccn1)C2c1ccc(OCc2cccc(F)c2)cc1F.
What is the InChIKey of [5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone?
The InChIKey is LLOROUZLHYDQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O4/c1-32(2)15-24-30(42-18-32)29(22-10-9-21(14-23(22)34)41-17-19-5-3-6-20(33)13-19)38(31(40)25-16-35-11-12-36-25)26-7-4-8-27(39)28(26)37-24/h3-14,16,29,37,39H,15,17-18H2,1-2H3.
What are the key properties of [5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone?
[5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone has a molecular weight of 570.60 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 143735806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).