N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide

About N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide

N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide (PubChem CID 23598710) has the molecular formula C23H24N4O7 and a molecular weight of 468.47 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name	N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide
PubChem CID	23598710
Molecular Formula	C23H24N4O7
Molecular Weight	468.47 g/mol
Exact Mass	468.16
IUPAC Name	N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide
SMILES	O=C(CN1CC(CO)=CCC(NC(=O)c2nccc3ccccc23)C1=O)NC1CC(=O)OC1O
InChI	InChI=1S/C23H24N4O7/c28-12-13-5-6-16(26-21(31)20-15-4-2-1-3-14(15)7-8-24-20)22(32)27(10-13)11-18(29)25-17-9-19(30)34-23(17)33/h1-5,7-8,16-17,23,28,33H,6,9-12H2,(H,25,29)(H,26,31)
InChIKey	XYZNDMNEIHLBFH-UHFFFAOYSA-N
XLogP	-0.77
TPSA	158.16 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

The IUPAC name of N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide (CID 23598710) is N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide.

What is the SMILES notation for N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

The canonical SMILES for N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide is O=C(CN1CC(CO)=CCC(NC(=O)c2nccc3ccccc23)C1=O)NC1CC(=O)OC1O.

What is the InChIKey of N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

The InChIKey is XYZNDMNEIHLBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7/c28-12-13-5-6-16(26-21(31)20-15-4-2-1-3-14(15)7-8-24-20)22(32)27(10-13)11-18(29)25-17-9-19(30)34-23(17)33/h1-5,7-8,16-17,23,28,33H,6,9-12H2,(H,25,29)(H,26,31).

What are the key properties of N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide has a molecular weight of 468.47 g/mol, XLogP of -0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(hydroxymethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 23598710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).