1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one

C27H29FN6O3S — CID 11489532

IUPAC1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one
SMILESCC1CCCN1CCNc1nc2c(cc1F)c(=O)c(C(=O)N1CCOCC1)cn2-c1nc2ccccc2s1
InChIInChI=1S/C27H29FN6O3S/c1-17-5-4-9-32(17)10-8-29-24-20(28)15-18-23(35)19(26(36)33-11-13-37-14-12-33)16-34(25(18)31-24)27-30-21-6-2-3-7-22(21)38-27/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,29,31)
InChIKeyUMRJEHTVSSNCNS-UHFFFAOYSA-N
MW536.63 g/mol
LogP3.50
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one

1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one (PubChem CID 11489532) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one
PubChem CID11489532
Molecular FormulaC27H29FN6O3S
Molecular Weight536.63 g/mol
Exact Mass536.20
IUPAC Name1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one
SMILESCC1CCCN1CCNc1nc2c(cc1F)c(=O)c(C(=O)N1CCOCC1)cn2-c1nc2ccccc2s1
InChIInChI=1S/C27H29FN6O3S/c1-17-5-4-9-32(17)10-8-29-24-20(28)15-18-23(35)19(26(36)33-11-13-37-14-12-33)16-34(25(18)31-24)27-30-21-6-2-3-7-22(21)38-27/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,29,31)
InChIKeyUMRJEHTVSSNCNS-UHFFFAOYSA-N
XLogP3.50
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one (CID 11489532) is 1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one is CC1CCCN1CCNc1nc2c(cc1F)c(=O)c(C(=O)N1CCOCC1)cn2-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one?
The InChIKey is UMRJEHTVSSNCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-17-5-4-9-32(17)10-8-29-24-20(28)15-18-23(35)19(26(36)33-11-13-37-14-12-33)16-34(25(18)31-24)27-30-21-6-2-3-7-22(21)38-27/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,29,31).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one?
1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one has a molecular weight of 536.63 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-6-fluoro-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 11489532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).