(4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone

C21H19FN2O3 — CID 56941775

IUPAC(4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCc2oc(COc3ccccc3)nc2C1
InChIInChI=1S/C21H19FN2O3/c22-16-10-8-15(9-11-16)21(25)24-12-4-7-19-18(13-24)23-20(27-19)14-26-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-14H2
InChIKeyKARXFMZHLHPVTO-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.98
Rot. Bonds4

About (4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone

(4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone (PubChem CID 56941775) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone
PubChem CID56941775
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name(4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCc2oc(COc3ccccc3)nc2C1
InChIInChI=1S/C21H19FN2O3/c22-16-10-8-15(9-11-16)21(25)24-12-4-7-19-18(13-24)23-20(27-19)14-26-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-14H2
InChIKeyKARXFMZHLHPVTO-UHFFFAOYSA-N
XLogP3.98
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[2-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]methanone
CID 122186361
[2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone
CID 66613462
[7,7-dimethyl-2-(phenoxymethyl)-4,6-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone
CID 122186366
(6-methyl-3-pyridinyl)-[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]methanone
CID 66612485
2-fluoro-5-[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carbonyl]benzonitrile
CID 66613454
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 169415595
[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-pyridazin-3-ylmethanone
CID 66609402
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[4-(hydroxymethyl)phenyl]methanone
CID 171907629
[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone
CID 66613450
5-[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carbonyl]pyrrolidin-2-one
CID 66612504
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798374
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(2,6-difluoro-4-methoxyphenyl)methanone
CID 169413708

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone (CID 56941775) is (4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone is O=C(c1ccc(F)cc1)N1CCCc2oc(COc3ccccc3)nc2C1.
What is the InChIKey of (4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone?
The InChIKey is KARXFMZHLHPVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c22-16-10-8-15(9-11-16)21(25)24-12-4-7-19-18(13-24)23-20(27-19)14-26-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-14H2.
What are the key properties of (4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone?
(4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone has a molecular weight of 366.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[2-(phenoxymethyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl]methanone is sourced from PubChem (CID 56941775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).