4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C21H27N3O3 — CID 55820607

IUPAC4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(CN(CC(=O)N2c3ccccc3NC(=O)CC2C)C(C)C)o1
InChIInChI=1S/C21H27N3O3/c1-14(2)23(12-17-10-9-16(4)27-17)13-21(26)24-15(3)11-20(25)22-18-7-5-6-8-19(18)24/h5-10,14-15H,11-13H2,1-4H3,(H,22,25)
InChIKeyIOXTVTBXJAJULD-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.56
Rot. Bonds5

About 4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 55820607) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID55820607
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(CN(CC(=O)N2c3ccccc3NC(=O)CC2C)C(C)C)o1
InChIInChI=1S/C21H27N3O3/c1-14(2)23(12-17-10-9-16(4)27-17)13-21(26)24-15(3)11-20(25)22-18-7-5-6-8-19(18)24/h5-10,14-15H,11-13H2,1-4H3,(H,22,25)
InChIKeyIOXTVTBXJAJULD-UHFFFAOYSA-N
XLogP3.56
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 55820607) is 4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1ccc(CN(CC(=O)N2c3ccccc3NC(=O)CC2C)C(C)C)o1.
What is the InChIKey of 4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is IOXTVTBXJAJULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14(2)23(12-17-10-9-16(4)27-17)13-21(26)24-15(3)11-20(25)22-18-7-5-6-8-19(18)24/h5-10,14-15H,11-13H2,1-4H3,(H,22,25).
What are the key properties of 4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 369.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 55820607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).