1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile

C25H22N6O5 — CID 137470105

IUPAC1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile
SMILESN#Cc1ccc2ccc(=O)n(CCN3CC[C@@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIInChI=1S/C25H22N6O5/c26-12-15-1-2-16-3-6-23(33)30(18(16)11-15)10-9-29-8-7-17-20(13-29)36-25(34)31(17)21-5-4-19-24(27-21)28-22(32)14-35-19/h1-6,11,17,20H,7-10,13-14H2,(H,27,28,32)/t17-,20+/m1/s1
InChIKeyOCDPVINBHOVTAC-XLIONFOSSA-N
MW486.49 g/mol
LogP1.70
Rot. Bonds4

About 1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile

1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile (PubChem CID 137470105) has the molecular formula C25H22N6O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is 1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile
PubChem CID137470105
Molecular FormulaC25H22N6O5
Molecular Weight486.49 g/mol
Exact Mass486.17
IUPAC Name1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile
SMILESN#Cc1ccc2ccc(=O)n(CCN3CC[C@@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIInChI=1S/C25H22N6O5/c26-12-15-1-2-16-3-6-23(33)30(18(16)11-15)10-9-29-8-7-17-20(13-29)36-25(34)31(17)21-5-4-19-24(27-21)28-22(32)14-35-19/h1-6,11,17,20H,7-10,13-14H2,(H,27,28,32)/t17-,20+/m1/s1
InChIKeyOCDPVINBHOVTAC-XLIONFOSSA-N
XLogP1.70
TPSA129.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
The IUPAC name of 1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile (CID 137470105) is 1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile.
What is the SMILES notation for 1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
The canonical SMILES for 1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile is N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1.
What is the InChIKey of 1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
The InChIKey is OCDPVINBHOVTAC-XLIONFOSSA-N. The full InChI is InChI=1S/C25H22N6O5/c26-12-15-1-2-16-3-6-23(33)30(18(16)11-15)10-9-29-8-7-17-20(13-29)36-25(34)31(17)21-5-4-19-24(27-21)28-22(32)14-35-19/h1-6,11,17,20H,7-10,13-14H2,(H,27,28,32)/t17-,20+/m1/s1.
What are the key properties of 1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile has a molecular weight of 486.49 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aS,7aR)-2-oxo-1-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]ethyl]-2-oxoquinoline-7-carbonitrile is sourced from PubChem (CID 137470105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).