[3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate

C25H28N4O4S — CID 155072031

IUPAC[3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate
SMILESCN1CCN(Cc2ccc(OC(C)(CCOC(N)=O)c3cccs3)cc2)C(=O)c2cccnc21
InChIInChI=1S/C25H28N4O4S/c1-25(11-15-32-24(26)31,21-6-4-16-34-21)33-19-9-7-18(8-10-19)17-29-14-13-28(2)22-20(23(29)30)5-3-12-27-22/h3-10,12,16H,11,13-15,17H2,1-2H3,(H2,26,31)
InChIKeySQHAKBAZVYMOGQ-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.01
Rot. Bonds8

About [3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate

[3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate (PubChem CID 155072031) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is [3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate.

Molecular Properties

Compound Name[3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate
PubChem CID155072031
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name[3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate
SMILESCN1CCN(Cc2ccc(OC(C)(CCOC(N)=O)c3cccs3)cc2)C(=O)c2cccnc21
InChIInChI=1S/C25H28N4O4S/c1-25(11-15-32-24(26)31,21-6-4-16-34-21)33-19-9-7-18(8-10-19)17-29-14-13-28(2)22-20(23(29)30)5-3-12-27-22/h3-10,12,16H,11,13-15,17H2,1-2H3,(H2,26,31)
InChIKeySQHAKBAZVYMOGQ-UHFFFAOYSA-N
XLogP4.01
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate?
The IUPAC name of [3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate (CID 155072031) is [3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate.
What is the SMILES notation for [3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate?
The canonical SMILES for [3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate is CN1CCN(Cc2ccc(OC(C)(CCOC(N)=O)c3cccs3)cc2)C(=O)c2cccnc21.
What is the InChIKey of [3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate?
The InChIKey is SQHAKBAZVYMOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-25(11-15-32-24(26)31,21-6-4-16-34-21)33-19-9-7-18(8-10-19)17-29-14-13-28(2)22-20(23(29)30)5-3-12-27-22/h3-10,12,16H,11,13-15,17H2,1-2H3,(H2,26,31).
What are the key properties of [3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate?
[3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate has a molecular weight of 480.59 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate is sourced from PubChem (CID 155072031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).