N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide

C23H26N4O3 — CID 163599519

IUPACN,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide
SMILESCc1c(CN(C)C(=O)C(C)Cc2cnc3c(c2)CNCC(=O)N3)oc2ccccc12
InChIInChI=1S/C23H26N4O3/c1-14(8-16-9-17-11-24-12-21(28)26-22(17)25-10-16)23(29)27(3)13-20-15(2)18-6-4-5-7-19(18)30-20/h4-7,9-10,14,24H,8,11-13H2,1-3H3,(H,25,26,28)
InChIKeyGWJVSPHHXXYFFA-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.02
Rot. Bonds5

About N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide

N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide (PubChem CID 163599519) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide
PubChem CID163599519
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide
SMILESCc1c(CN(C)C(=O)C(C)Cc2cnc3c(c2)CNCC(=O)N3)oc2ccccc12
InChIInChI=1S/C23H26N4O3/c1-14(8-16-9-17-11-24-12-21(28)26-22(17)25-10-16)23(29)27(3)13-20-15(2)18-6-4-5-7-19(18)30-20/h4-7,9-10,14,24H,8,11-13H2,1-3H3,(H,25,26,28)
InChIKeyGWJVSPHHXXYFFA-UHFFFAOYSA-N
XLogP3.02
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide?
The IUPAC name of N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide (CID 163599519) is N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide.
What is the SMILES notation for N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide?
The canonical SMILES for N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide is Cc1c(CN(C)C(=O)C(C)Cc2cnc3c(c2)CNCC(=O)N3)oc2ccccc12.
What is the InChIKey of N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide?
The InChIKey is GWJVSPHHXXYFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14(8-16-9-17-11-24-12-21(28)26-22(17)25-10-16)23(29)27(3)13-20-15(2)18-6-4-5-7-19(18)30-20/h4-7,9-10,14,24H,8,11-13H2,1-3H3,(H,25,26,28).
What are the key properties of N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide?
N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide has a molecular weight of 406.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)propanamide is sourced from PubChem (CID 163599519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).