6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C24H25N7O5S — CID 130303607

IUPAC6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCSc1ncc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
InChIInChI=1S/C24H25N7O5S/c1-37-23-26-11-13-2-7-20(33)30(22(13)29-23)9-8-25-14-3-4-15-17(10-14)36-24(34)31(15)18-6-5-16-21(27-18)28-19(32)12-35-16/h2,5-7,11,14-15,17,25H,3-4,8-10,12H2,1H3,(H,27,28,32)/t14-,15-,17+/m0/s1
InChIKeyDJQOCGVKCHFCMB-YQQAZPJKSA-N
MW523.58 g/mol
LogP1.78
Rot. Bonds6

About 6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 130303607) has the molecular formula C24H25N7O5S and a molecular weight of 523.58 g/mol. Its IUPAC name is 6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID130303607
Molecular FormulaC24H25N7O5S
Molecular Weight523.58 g/mol
Exact Mass523.16
IUPAC Name6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCSc1ncc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
InChIInChI=1S/C24H25N7O5S/c1-37-23-26-11-13-2-7-20(33)30(22(13)29-23)9-8-25-14-3-4-15-17(10-14)36-24(34)31(15)18-6-5-16-21(27-18)28-19(32)12-35-16/h2,5-7,11,14-15,17,25H,3-4,8-10,12H2,1H3,(H,27,28,32)/t14-,15-,17+/m0/s1
InChIKeyDJQOCGVKCHFCMB-YQQAZPJKSA-N
XLogP1.78
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 130303607) is 6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is CSc1ncc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1.
What is the InChIKey of 6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is DJQOCGVKCHFCMB-YQQAZPJKSA-N. The full InChI is InChI=1S/C24H25N7O5S/c1-37-23-26-11-13-2-7-20(33)30(22(13)29-23)9-8-25-14-3-4-15-17(10-14)36-24(34)31(15)18-6-5-16-21(27-18)28-19(32)12-35-16/h2,5-7,11,14-15,17,25H,3-4,8-10,12H2,1H3,(H,27,28,32)/t14-,15-,17+/m0/s1.
What are the key properties of 6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 523.58 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6S,7aR)-6-[2-(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 130303607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).