3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C24H26FN5O3S — CID 53379221

IUPAC3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCN1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)NCCCO)c2sc4ccccc4n23)CC1
InChIInChI=1S/C24H26FN5O3S/c1-28-9-5-10-29(12-11-28)22-16(25)14-15-20(32)19(23(33)26-8-4-13-31)24-30(21(15)27-22)17-6-2-3-7-18(17)34-24/h2-3,6-7,14,31H,4-5,8-13H2,1H3,(H,26,33)
InChIKeyCAODHAGKRSPOMW-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.46
Rot. Bonds5

About 3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 53379221) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID53379221
Molecular FormulaC24H26FN5O3S
Molecular Weight483.57 g/mol
Exact Mass483.17
IUPAC Name3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCN1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)NCCCO)c2sc4ccccc4n23)CC1
InChIInChI=1S/C24H26FN5O3S/c1-28-9-5-10-29(12-11-28)22-16(25)14-15-20(32)19(23(33)26-8-4-13-31)24-30(21(15)27-22)17-6-2-3-7-18(17)34-24/h2-3,6-7,14,31H,4-5,8-13H2,1H3,(H,26,33)
InChIKeyCAODHAGKRSPOMW-UHFFFAOYSA-N
XLogP2.46
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 53379221) is 3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is CN1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)NCCCO)c2sc4ccccc4n23)CC1.
What is the InChIKey of 3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is CAODHAGKRSPOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3S/c1-28-9-5-10-29(12-11-28)22-16(25)14-15-20(32)19(23(33)26-8-4-13-31)24-30(21(15)27-22)17-6-2-3-7-18(17)34-24/h2-3,6-7,14,31H,4-5,8-13H2,1H3,(H,26,33).
What are the key properties of 3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 53379221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).