6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C20H18F2N4O2 — CID 134806205

IUPAC6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1cccnc1)c1nc2c(o1)CCN(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C20H18F2N4O2/c21-15-4-3-13(10-16(15)22)12-26-8-5-17-18(6-9-26)28-20(25-17)19(27)24-14-2-1-7-23-11-14/h1-4,7,10-11H,5-6,8-9,12H2,(H,24,27)
InChIKeyDNTYRTYTMJPLLT-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.20
Rot. Bonds4

About 6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806205) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134806205
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1cccnc1)c1nc2c(o1)CCN(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C20H18F2N4O2/c21-15-4-3-13(10-16(15)22)12-26-8-5-17-18(6-9-26)28-20(25-17)19(27)24-14-2-1-7-23-11-14/h1-4,7,10-11H,5-6,8-9,12H2,(H,24,27)
InChIKeyDNTYRTYTMJPLLT-UHFFFAOYSA-N
XLogP3.20
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806205) is 6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(Nc1cccnc1)c1nc2c(o1)CCN(Cc1ccc(F)c(F)c1)CC2.
What is the InChIKey of 6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is DNTYRTYTMJPLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c21-15-4-3-13(10-16(15)22)12-26-8-5-17-18(6-9-26)28-20(25-17)19(27)24-14-2-1-7-23-11-14/h1-4,7,10-11H,5-6,8-9,12H2,(H,24,27).
What are the key properties of 6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 384.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).