3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide

C20H20N4O6S2 — CID 25145533

IUPAC3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3nc4c(c(=O)[nH]3)C3CCCS(=O)(=O)CC3S4)cc2N1
InChIInChI=1S/C20H20N4O6S2/c25-15-8-30-13-4-3-10(6-12(13)22-15)7-21-19(27)17-23-18(26)16-11-2-1-5-32(28,29)9-14(11)31-20(16)24-17/h3-4,6,11,14H,1-2,5,7-9H2,(H,21,27)(H,22,25)(H,23,24,26)
InChIKeyPGKVIOVJHPVZPW-UHFFFAOYSA-N
MW476.54 g/mol
LogP0.80
Rot. Bonds3

About 3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide

3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide (PubChem CID 25145533) has the molecular formula C20H20N4O6S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide.

Molecular Properties

Compound Name3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide
PubChem CID25145533
Molecular FormulaC20H20N4O6S2
Molecular Weight476.54 g/mol
Exact Mass476.08
IUPAC Name3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3nc4c(c(=O)[nH]3)C3CCCS(=O)(=O)CC3S4)cc2N1
InChIInChI=1S/C20H20N4O6S2/c25-15-8-30-13-4-3-10(6-12(13)22-15)7-21-19(27)17-23-18(26)16-11-2-1-5-32(28,29)9-14(11)31-20(16)24-17/h3-4,6,11,14H,1-2,5,7-9H2,(H,21,27)(H,22,25)(H,23,24,26)
InChIKeyPGKVIOVJHPVZPW-UHFFFAOYSA-N
XLogP0.80
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethane;6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2-carboxamide
CID 143679618
4-cyclopropyl-5-(3-methylbut-2-en-2-yl)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide
CID 143679578
6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298729
5-cyano-4-(2-hydroxyethoxy)-6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrimidine-2-carboxamide
CID 59803096
ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
CID 59379686
methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride
CID 160807378
5-benzyl-6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 25101195
6-[2-(dimethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298731
4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298722
4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
CID 59379349
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
6-N-methyl-4-oxo-2-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2,6-dicarboxamide
CID 59379631

Frequently Asked Questions

What is the IUPAC name of 3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide?
The IUPAC name of 3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide (CID 25145533) is 3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide.
What is the SMILES notation for 3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide?
The canonical SMILES for 3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide is O=C1COc2ccc(CNC(=O)c3nc4c(c(=O)[nH]3)C3CCCS(=O)(=O)CC3S4)cc2N1.
What is the InChIKey of 3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide?
The InChIKey is PGKVIOVJHPVZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S2/c25-15-8-30-13-4-3-10(6-12(13)22-15)7-21-19(27)17-23-18(26)16-11-2-1-5-32(28,29)9-14(11)31-20(16)24-17/h3-4,6,11,14H,1-2,5,7-9H2,(H,21,27)(H,22,25)(H,23,24,26).
What are the key properties of 3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide?
3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,11-trioxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-8,11λ6-dithia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-2(7),5-diene-5-carboxamide is sourced from PubChem (CID 25145533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).