2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one

C18H16N4O2S — CID 18095961

IUPAC2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Nc3ncnc4sc5c(c34)CCC5)cc2NC1=O
InChIInChI=1S/C18H16N4O2S/c1-9-17(23)22-12-7-10(5-6-13(12)24-9)21-16-15-11-3-2-4-14(11)25-18(15)20-8-19-16/h5-9H,2-4H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyISZRGIOZJMHJEV-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.64
Rot. Bonds2

About 2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one

2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 18095961) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one
PubChem CID18095961
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Nc3ncnc4sc5c(c34)CCC5)cc2NC1=O
InChIInChI=1S/C18H16N4O2S/c1-9-17(23)22-12-7-10(5-6-13(12)24-9)21-16-15-11-3-2-4-14(11)25-18(15)20-8-19-16/h5-9H,2-4H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyISZRGIOZJMHJEV-UHFFFAOYSA-N
XLogP3.64
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 18095960
2-methyl-6-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
CID 126781621
(2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
CID 25375356
N-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 951473
N-(5-chloro-2-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35477819
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
N-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 831273
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
CID 2456543
N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21009767
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635683
N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133398081

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one (CID 18095961) is 2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(Nc3ncnc4sc5c(c34)CCC5)cc2NC1=O.
What is the InChIKey of 2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is ISZRGIOZJMHJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-9-17(23)22-12-7-10(5-6-13(12)24-9)21-16-15-11-3-2-4-14(11)25-18(15)20-8-19-16/h5-9H,2-4H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one?
2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 352.42 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 18095961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).