4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid

C21H28N4O6 — CID 163341644

IUPAC4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid
SMILESO=C1CN(C(=O)[C@H]2CC[C@H]3OCCN(C(=O)c4ccncc4)[C@@H]3C2)CCCN1.O=CO
InChIInChI=1S/C20H26N4O4.CH2O2/c25-18-13-23(9-1-6-22-18)19(26)15-2-3-17-16(12-15)24(10-11-28-17)20(27)14-4-7-21-8-5-14;2-1-3/h4-5,7-8,15-17H,1-3,6,9-13H2,(H,22,25);1H,(H,2,3)/t15-,16+,17+;/m0./s1
InChIKeyVBFHRRCSBHCDQG-NINZUIERSA-N
MW432.48 g/mol
LogP0.14
Rot. Bonds2

About 4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid

4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid (PubChem CID 163341644) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid.

Molecular Properties

Compound Name4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid
PubChem CID163341644
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid
SMILESO=C1CN(C(=O)[C@H]2CC[C@H]3OCCN(C(=O)c4ccncc4)[C@@H]3C2)CCCN1.O=CO
InChIInChI=1S/C20H26N4O4.CH2O2/c25-18-13-23(9-1-6-22-18)19(26)15-2-3-17-16(12-15)24(10-11-28-17)20(27)14-4-7-21-8-5-14;2-1-3/h4-5,7-8,15-17H,1-3,6,9-13H2,(H,22,25);1H,(H,2,3)/t15-,16+,17+;/m0./s1
InChIKeyVBFHRRCSBHCDQG-NINZUIERSA-N
XLogP0.14
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid with MolForge

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Related Compounds

3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid
CID 171321940
3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one
CID 166623846
[(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
CID 156583777
[(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid
CID 163340654
4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one
CID 103872787
(9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-pyridin-4-ylmethanone
CID 131659015
1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
CID 156612103
4-(4-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366220
(4aR,6S,8aR)-4-[3-(2-oxoimidazolidin-1-yl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 156586319
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
4-[4-(4-hydroxypiperidin-1-yl)benzoyl]-1,4-diazepan-2-one
CID 166218709
4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one
CID 163310756

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid?
The IUPAC name of 4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid (CID 163341644) is 4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid.
What is the SMILES notation for 4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid?
The canonical SMILES for 4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid is O=C1CN(C(=O)[C@H]2CC[C@H]3OCCN(C(=O)c4ccncc4)[C@@H]3C2)CCCN1.O=CO.
What is the InChIKey of 4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid?
The InChIKey is VBFHRRCSBHCDQG-NINZUIERSA-N. The full InChI is InChI=1S/C20H26N4O4.CH2O2/c25-18-13-23(9-1-6-22-18)19(26)15-2-3-17-16(12-15)24(10-11-28-17)20(27)14-4-7-21-8-5-14;2-1-3/h4-5,7-8,15-17H,1-3,6,9-13H2,(H,22,25);1H,(H,2,3)/t15-,16+,17+;/m0./s1.
What are the key properties of 4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid?
4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid has a molecular weight of 432.48 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid is sourced from PubChem (CID 163341644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).