(1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one

C24H16N2O4 — CID 102487535

IUPAC(1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
SMILESO=C1N[C@@H]([C@H]2NC(=O)Oc3ccc4ccccc4c32)c2c(ccc3ccccc23)O1
InChIInChI=1S/C24H16N2O4/c27-23-25-21(19-15-7-3-1-5-13(15)9-11-17(19)29-23)22-20-16-8-4-2-6-14(16)10-12-18(20)30-24(28)26-22/h1-12,21-22H,(H,25,27)(H,26,28)/t21-,22+
InChIKeyNKQLITKHSWPTDQ-SZPZYZBQSA-N
MW396.40 g/mol
LogP4.98
Rot. Bonds1

About (1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one

(1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one (PubChem CID 102487535) has the molecular formula C24H16N2O4 and a molecular weight of 396.40 g/mol. Its IUPAC name is (1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name(1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
PubChem CID102487535
Molecular FormulaC24H16N2O4
Molecular Weight396.40 g/mol
Exact Mass396.11
IUPAC Name(1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
SMILESO=C1N[C@@H]([C@H]2NC(=O)Oc3ccc4ccccc4c32)c2c(ccc3ccccc23)O1
InChIInChI=1S/C24H16N2O4/c27-23-25-21(19-15-7-3-1-5-13(15)9-11-17(19)29-23)22-20-16-8-4-2-6-14(16)10-12-18(20)30-24(28)26-22/h1-12,21-22H,(H,25,27)(H,26,28)/t21-,22+
InChIKeyNKQLITKHSWPTDQ-SZPZYZBQSA-N
XLogP4.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one with MolForge

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Related Compounds

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methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The IUPAC name of (1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one (CID 102487535) is (1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one.
What is the SMILES notation for (1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The canonical SMILES for (1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one is O=C1N[C@@H]([C@H]2NC(=O)Oc3ccc4ccccc4c32)c2c(ccc3ccccc23)O1.
What is the InChIKey of (1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The InChIKey is NKQLITKHSWPTDQ-SZPZYZBQSA-N. The full InChI is InChI=1S/C24H16N2O4/c27-23-25-21(19-15-7-3-1-5-13(15)9-11-17(19)29-23)22-20-16-8-4-2-6-14(16)10-12-18(20)30-24(28)26-22/h1-12,21-22H,(H,25,27)(H,26,28)/t21-,22+.
What are the key properties of (1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
(1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one has a molecular weight of 396.40 g/mol, XLogP of 4.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one is sourced from PubChem (CID 102487535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).