1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile

C26H24N6O5 — CID 130303474

IUPAC1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(ccc(=O)n2CCN[C@H]2CC[C@H]3[C@H](C2)OC(=O)N3c2ccc3c(n2)NC(=O)CO3)c1
InChIInChI=1S/C26H24N6O5/c27-13-15-1-4-18-16(11-15)2-8-24(34)31(18)10-9-28-17-3-5-19-21(12-17)37-26(35)32(19)22-7-6-20-25(29-22)30-23(33)14-36-20/h1-2,4,6-8,11,17,19,21,28H,3,5,9-10,12,14H2,(H,29,30,33)/t17-,19-,21-/m0/s1
InChIKeyDQIINMWGIOXADX-CUWPLCDZSA-N
MW500.52 g/mol
LogP2.14
Rot. Bonds5

About 1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile

1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile (PubChem CID 130303474) has the molecular formula C26H24N6O5 and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile
PubChem CID130303474
Molecular FormulaC26H24N6O5
Molecular Weight500.52 g/mol
Exact Mass500.18
IUPAC Name1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(ccc(=O)n2CCN[C@H]2CC[C@H]3[C@H](C2)OC(=O)N3c2ccc3c(n2)NC(=O)CO3)c1
InChIInChI=1S/C26H24N6O5/c27-13-15-1-4-18-16(11-15)2-8-24(34)31(18)10-9-28-17-3-5-19-21(12-17)37-26(35)32(19)22-7-6-20-25(29-22)30-23(33)14-36-20/h1-2,4,6-8,11,17,19,21,28H,3,5,9-10,12,14H2,(H,29,30,33)/t17-,19-,21-/m0/s1
InChIKeyDQIINMWGIOXADX-CUWPLCDZSA-N
XLogP2.14
TPSA138.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile?
The IUPAC name of 1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile (CID 130303474) is 1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile.
What is the SMILES notation for 1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile?
The canonical SMILES for 1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile is N#Cc1ccc2c(ccc(=O)n2CCN[C@H]2CC[C@H]3[C@H](C2)OC(=O)N3c2ccc3c(n2)NC(=O)CO3)c1.
What is the InChIKey of 1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile?
The InChIKey is DQIINMWGIOXADX-CUWPLCDZSA-N. The full InChI is InChI=1S/C26H24N6O5/c27-13-15-1-4-18-16(11-15)2-8-24(34)31(18)10-9-28-17-3-5-19-21(12-17)37-26(35)32(19)22-7-6-20-25(29-22)30-23(33)14-36-20/h1-2,4,6-8,11,17,19,21,28H,3,5,9-10,12,14H2,(H,29,30,33)/t17-,19-,21-/m0/s1.
What are the key properties of 1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile?
1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile has a molecular weight of 500.52 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-2-oxoquinoline-6-carbonitrile is sourced from PubChem (CID 130303474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).