8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C23H28N6O3S — CID 649727

IUPAC8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCSCC1)OCCO3
InChIInChI=1S/C23H28N6O3S/c30-23-17(12-15-13-19-20(14-18(15)24-23)32-9-8-31-19)21(28-6-10-33-11-7-28)22-25-26-27-29(22)16-4-2-1-3-5-16/h12-14,16,21H,1-11H2,(H,24,30)
InChIKeyBOHJXZZTIBRQJP-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.93
Rot. Bonds4

About 8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 649727) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID649727
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCSCC1)OCCO3
InChIInChI=1S/C23H28N6O3S/c30-23-17(12-15-13-19-20(14-18(15)24-23)32-9-8-31-19)21(28-6-10-33-11-7-28)22-25-26-27-29(22)16-4-2-1-3-5-16/h12-14,16,21H,1-11H2,(H,24,30)
InChIKeyBOHJXZZTIBRQJP-UHFFFAOYSA-N
XLogP2.93
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 649727) is 8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCSCC1)OCCO3.
What is the InChIKey of 8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is BOHJXZZTIBRQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c30-23-17(12-15-13-19-20(14-18(15)24-23)32-9-8-31-19)21(28-6-10-33-11-7-28)22-25-26-27-29(22)16-4-2-1-3-5-16/h12-14,16,21H,1-11H2,(H,24,30).
What are the key properties of 8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 468.58 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-cyclohexyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 649727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).