3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one

C25H26FN5O3S — CID 53379220

IUPAC3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one
SMILESCN1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)N2CCOCC2)c2sc4ccccc4n23)CC1
InChIInChI=1S/C25H26FN5O3S/c1-28-7-4-8-29(10-9-28)23-17(26)15-16-21(32)20(24(33)30-11-13-34-14-12-30)25-31(22(16)27-23)18-5-2-3-6-19(18)35-25/h2-3,5-6,15H,4,7-14H2,1H3
InChIKeyIUEPNBNIYIRGAI-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.82
Rot. Bonds2

About 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one

3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one (PubChem CID 53379220) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one.

Molecular Properties

Compound Name3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one
PubChem CID53379220
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Name3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one
SMILESCN1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)N2CCOCC2)c2sc4ccccc4n23)CC1
InChIInChI=1S/C25H26FN5O3S/c1-28-7-4-8-29(10-9-28)23-17(26)15-16-21(32)20(24(33)30-11-13-34-14-12-30)25-31(22(16)27-23)18-5-2-3-6-19(18)35-25/h2-3,5-6,15H,4,7-14H2,1H3
InChIKeyIUEPNBNIYIRGAI-UHFFFAOYSA-N
XLogP2.82
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
3-fluoro-2-morpholin-4-yl-5-oxo-N-(pyrrolidin-2-ylmethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 25260294
3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 71021747
N-(2-methoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 25257093
ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
CID 59516622
3-morpholin-4-yl-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516472
N-[2-(methylamino)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 146563614
5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 172869519
3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide
CID 177064031
3-fluoro-9-methyl-2-(4-methylpiperazin-1-yl)-5-oxo-8,9-dihydro-[1,3]oxazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid
CID 14783908
ethyl 3-fluoro-7-methyl-2-(4-methylpiperazin-1-yl)-5-oxo-8,9-dihydroimidazo[1,2-a][1,8]naphthyridine-6-carboxylate
CID 14783907
2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516580

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one?
The IUPAC name of 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one (CID 53379220) is 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one.
What is the SMILES notation for 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one?
The canonical SMILES for 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one is CN1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)N2CCOCC2)c2sc4ccccc4n23)CC1.
What is the InChIKey of 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one?
The InChIKey is IUEPNBNIYIRGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-28-7-4-8-29(10-9-28)23-17(26)15-16-21(32)20(24(33)30-11-13-34-14-12-30)25-31(22(16)27-23)18-5-2-3-6-19(18)35-25/h2-3,5-6,15H,4,7-14H2,1H3.
What are the key properties of 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one?
3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one has a molecular weight of 495.58 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one is sourced from PubChem (CID 53379220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).