[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate

C26H18ClF2N5O5S — CID 134174987

IUPAC[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
SMILESCc1ncc(NC(=O)OC[C@H]2COc3c(ccc4nc(-c5cc(Cl)cc6cc(OC(F)F)cnc56)sc34)O2)cn1
InChIInChI=1S/C26H18ClF2N5O5S/c1-12-30-7-15(8-31-12)33-26(35)37-11-17-10-36-22-20(38-17)3-2-19-23(22)40-24(34-19)18-6-14(27)4-13-5-16(39-25(28)29)9-32-21(13)18/h2-9,17,25H,10-11H2,1H3,(H,33,35)/t17-/m1/s1
InChIKeyDFNBDYGGHGWGIB-QGZVFWFLSA-N
MW585.98 g/mol
LogP6.25
Rot. Bonds6

About [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate

[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134174987) has the molecular formula C26H18ClF2N5O5S and a molecular weight of 585.98 g/mol. Its IUPAC name is [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

Compound Name[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
PubChem CID134174987
Molecular FormulaC26H18ClF2N5O5S
Molecular Weight585.98 g/mol
Exact Mass585.07
IUPAC Name[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
SMILESCc1ncc(NC(=O)OC[C@H]2COc3c(ccc4nc(-c5cc(Cl)cc6cc(OC(F)F)cnc56)sc34)O2)cn1
InChIInChI=1S/C26H18ClF2N5O5S/c1-12-30-7-15(8-31-12)33-26(35)37-11-17-10-36-22-20(38-17)3-2-19-23(22)40-24(34-19)18-6-14(27)4-13-5-16(39-25(28)29)9-32-21(13)18/h2-9,17,25H,10-11H2,1H3,(H,33,35)/t17-/m1/s1
InChIKeyDFNBDYGGHGWGIB-QGZVFWFLSA-N
XLogP6.25
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.98
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?
The IUPAC name of [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate (CID 134174987) is [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate.
What is the SMILES notation for [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?
The canonical SMILES for [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate is Cc1ncc(NC(=O)OC[C@H]2COc3c(ccc4nc(-c5cc(Cl)cc6cc(OC(F)F)cnc56)sc34)O2)cn1.
What is the InChIKey of [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?
The InChIKey is DFNBDYGGHGWGIB-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H18ClF2N5O5S/c1-12-30-7-15(8-31-12)33-26(35)37-11-17-10-36-22-20(38-17)3-2-19-23(22)40-24(34-19)18-6-14(27)4-13-5-16(39-25(28)29)9-32-21(13)18/h2-9,17,25H,10-11H2,1H3,(H,33,35)/t17-/m1/s1.
What are the key properties of [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?
[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 585.98 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134174987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).