N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide

C19H19FN4O3 — CID 121339154

IUPACN-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide
SMILESCC(C)(NC(=O)c1nccc2c1OCCNC2)c1noc2c(F)cccc12
InChIInChI=1S/C19H19FN4O3/c1-19(2,17-12-4-3-5-13(20)16(12)27-24-17)23-18(25)14-15-11(6-7-22-14)10-21-8-9-26-15/h3-7,21H,8-10H2,1-2H3,(H,23,25)
InChIKeyGUBOIJQICDTSHQ-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.51
Rot. Bonds3

About N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide

N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide (PubChem CID 121339154) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide
PubChem CID121339154
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC NameN-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide
SMILESCC(C)(NC(=O)c1nccc2c1OCCNC2)c1noc2c(F)cccc12
InChIInChI=1S/C19H19FN4O3/c1-19(2,17-12-4-3-5-13(20)16(12)27-24-17)23-18(25)14-15-11(6-7-22-14)10-21-8-9-26-15/h3-7,21H,8-10H2,1-2H3,(H,23,25)
InChIKeyGUBOIJQICDTSHQ-UHFFFAOYSA-N
XLogP2.51
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide?
The IUPAC name of N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide (CID 121339154) is N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide.
What is the SMILES notation for N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide?
The canonical SMILES for N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide is CC(C)(NC(=O)c1nccc2c1OCCNC2)c1noc2c(F)cccc12.
What is the InChIKey of N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide?
The InChIKey is GUBOIJQICDTSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3/c1-19(2,17-12-4-3-5-13(20)16(12)27-24-17)23-18(25)14-15-11(6-7-22-14)10-21-8-9-26-15/h3-7,21H,8-10H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide?
N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide is sourced from PubChem (CID 121339154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).