[6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone

C19H21F2N3O3 — CID 134805550

IUPAC[6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nc2c(o1)CCN(Cc1cc(F)ccc1F)CC2)N1CCOCC1
InChIInChI=1S/C19H21F2N3O3/c20-14-1-2-15(21)13(11-14)12-23-5-3-16-17(4-6-23)27-18(22-16)19(25)24-7-9-26-10-8-24/h1-2,11H,3-10,12H2
InChIKeyQZFBJDGWDIZCLC-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.03
Rot. Bonds3

About [6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone

[6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone (PubChem CID 134805550) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is [6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone
PubChem CID134805550
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name[6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nc2c(o1)CCN(Cc1cc(F)ccc1F)CC2)N1CCOCC1
InChIInChI=1S/C19H21F2N3O3/c20-14-1-2-15(21)13(11-14)12-23-5-3-16-17(4-6-23)27-18(22-16)19(25)24-7-9-26-10-8-24/h1-2,11H,3-10,12H2
InChIKeyQZFBJDGWDIZCLC-UHFFFAOYSA-N
XLogP2.03
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone (CID 134805550) is [6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone is O=C(c1nc2c(o1)CCN(Cc1cc(F)ccc1F)CC2)N1CCOCC1.
What is the InChIKey of [6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is QZFBJDGWDIZCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c20-14-1-2-15(21)13(11-14)12-23-5-3-16-17(4-6-23)27-18(22-16)19(25)24-7-9-26-10-8-24/h1-2,11H,3-10,12H2.
What are the key properties of [6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone?
[6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 377.39 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134805550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).