5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one

C20H25F2N3O3S — CID 138696429

IUPAC5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCC(O)CC2)nc2cc(N[C@@H]3CCCOC3)c(F)c(F)c12
InChIInChI=1S/C20H25F2N3O3S/c21-18-15(23-11-2-1-7-28-9-11)8-14-17(19(18)22)20(27)25-16(24-14)10-29-13-5-3-12(26)4-6-13/h8,11-13,23,26H,1-7,9-10H2,(H,24,25,27)/t11-,12?,13?/m1/s1
InChIKeyIHNOCERDGAKSSU-PNESKVBLSA-N
MW425.50 g/mol
LogP3.33
Rot. Bonds5

About 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one

5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one (PubChem CID 138696429) has the molecular formula C20H25F2N3O3S and a molecular weight of 425.50 g/mol. Its IUPAC name is 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one
PubChem CID138696429
Molecular FormulaC20H25F2N3O3S
Molecular Weight425.50 g/mol
Exact Mass425.16
IUPAC Name5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCC(O)CC2)nc2cc(N[C@@H]3CCCOC3)c(F)c(F)c12
InChIInChI=1S/C20H25F2N3O3S/c21-18-15(23-11-2-1-7-28-9-11)8-14-17(19(18)22)20(27)25-16(24-14)10-29-13-5-3-12(26)4-6-13/h8,11-13,23,26H,1-7,9-10H2,(H,24,25,27)/t11-,12?,13?/m1/s1
InChIKeyIHNOCERDGAKSSU-PNESKVBLSA-N
XLogP3.33
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one?
The IUPAC name of 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one (CID 138696429) is 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one.
What is the SMILES notation for 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one?
The canonical SMILES for 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(N[C@@H]3CCCOC3)c(F)c(F)c12.
What is the InChIKey of 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one?
The InChIKey is IHNOCERDGAKSSU-PNESKVBLSA-N. The full InChI is InChI=1S/C20H25F2N3O3S/c21-18-15(23-11-2-1-7-28-9-11)8-14-17(19(18)22)20(27)25-16(24-14)10-29-13-5-3-12(26)4-6-13/h8,11-13,23,26H,1-7,9-10H2,(H,24,25,27)/t11-,12?,13?/m1/s1.
What are the key properties of 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one?
5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one has a molecular weight of 425.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one is sourced from PubChem (CID 138696429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).