4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one

C14H17NO3 — CID 70046311

IUPAC4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one
SMILESCCCN1C(=O)COC2=C3C=CC=CC3OCC21
InChIInChI=1S/C14H17NO3/c1-2-7-15-11-8-17-12-6-4-3-5-10(12)14(11)18-9-13(15)16/h3-6,11-12H,2,7-9H2,1H3
InChIKeyNOCTWUFDQMTOQH-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.40
Rot. Bonds2

About 4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one

4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one (PubChem CID 70046311) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one
PubChem CID70046311
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one
SMILESCCCN1C(=O)COC2=C3C=CC=CC3OCC21
InChIInChI=1S/C14H17NO3/c1-2-7-15-11-8-17-12-6-4-3-5-10(12)14(11)18-9-13(15)16/h3-6,11-12H,2,7-9H2,1H3
InChIKeyNOCTWUFDQMTOQH-UHFFFAOYSA-N
XLogP1.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one
CID 163417473
4,6-Diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one
CID 173354265
5-(3-Methylbutyl)-2-oxa-5-azabicyclo[2.2.2]oct-7-en-6-one
CID 68213845
(2R,7R)-6-propyl-3,9-dioxa-6-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),12,14,16-tetraen-5-one
CID 88206402
4-ethyl-6-methoxy-2,2-dimethyl-5-(oxomethylidene)-4aH-1,4-benzoxazin-3-one
CID 88406459
6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 89029380
(2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 89245768
6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one
CID 143254039
6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 143588825
4-(3-Methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one
CID 143729610
2-Cyclohexa-1,5-dien-1-yl-2-methoxy-1-morpholin-4-ylethanone
CID 144317056
2-[(8,8-Dimethyl-2,7-dihydrochromen-5-yl)oxy]-1-morpholin-4-ylethanone
CID 147927919

Frequently Asked Questions

What is the IUPAC name of 4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one?
The IUPAC name of 4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one (CID 70046311) is 4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for 4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for 4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one is CCCN1C(=O)COC2=C3C=CC=CC3OCC21.
What is the InChIKey of 4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one?
The InChIKey is NOCTWUFDQMTOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-7-15-11-8-17-12-6-4-3-5-10(12)14(11)18-9-13(15)16/h3-6,11-12H,2,7-9H2,1H3.
What are the key properties of 4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one?
4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one has a molecular weight of 247.29 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 70046311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).