[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

C33H35FN4O4S — CID 143735908

IUPAC[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
SMILESC=O.CCC(C)(C)CC1=C(C)C(c2ccc(OCc3ccsc3)cc2F)N(C(=O)c2cnccn2)c2cccc(O)c2N1
InChIInChI=1S/C32H33FN4O3S.CH2O/c1-5-32(3,4)16-25-20(2)30(23-10-9-22(15-24(23)33)40-18-21-11-14-41-19-21)37(31(39)26-17-34-12-13-35-26)27-7-6-8-28(38)29(27)36-25;1-2/h6-15,17,19,30,36,38H,5,16,18H2,1-4H3;1H2
InChIKeyHJCCSAGBFBYWIM-UHFFFAOYSA-N
MW602.73 g/mol
LogP7.69
Rot. Bonds8

About [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

[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 (PubChem CID 143735908) has the molecular formula C33H35FN4O4S and a molecular weight of 602.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID143735908
Molecular FormulaC33H35FN4O4S
Molecular Weight602.73 g/mol
Exact Mass602.24
IUPAC Name[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
SMILESC=O.CCC(C)(C)CC1=C(C)C(c2ccc(OCc3ccsc3)cc2F)N(C(=O)c2cnccn2)c2cccc(O)c2N1
InChIInChI=1S/C32H33FN4O3S.CH2O/c1-5-32(3,4)16-25-20(2)30(23-10-9-22(15-24(23)33)40-18-21-11-14-41-19-21)37(31(39)26-17-34-12-13-35-26)27-7-6-8-28(38)29(27)36-25;1-2/h6-15,17,19,30,36,38H,5,16,18H2,1-4H3;1H2
InChIKeyHJCCSAGBFBYWIM-UHFFFAOYSA-N
XLogP7.69
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 57.69
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=O.CCC(C)(C)CC1=C(C)C(c2ccc(OCc3ccsc3)cc2F)N(C(=O)c2cnccn2)c2cccc(O)c2N1.
What is the InChIKey of [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?
The InChIKey is HJCCSAGBFBYWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3S.CH2O/c1-5-32(3,4)16-25-20(2)30(23-10-9-22(15-24(23)33)40-18-21-11-14-41-19-21)37(31(39)26-17-34-12-13-35-26)27-7-6-8-28(38)29(27)36-25;1-2/h6-15,17,19,30,36,38H,5,16,18H2,1-4H3;1H2.
What are the key properties of [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?
[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 has a molecular weight of 602.73 g/mol, XLogP of 7.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 143735908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).