N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

C19H21FN2O2 — CID 121339308

IUPACN-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O2/c1-19(2,14-6-8-15(20)9-7-14)22-18(23)16-5-3-4-13-12-21-10-11-24-17(13)16/h3-9,21H,10-12H2,1-2H3,(H,22,23)
InChIKeyNVKLDPFPZPKOMZ-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.97
Rot. Bonds3

About N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339308) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339308
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC NameN-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O2/c1-19(2,14-6-8-15(20)9-7-14)22-18(23)16-5-3-4-13-12-21-10-11-24-17(13)16/h3-9,21H,10-12H2,1-2H3,(H,22,23)
InChIKeyNVKLDPFPZPKOMZ-UHFFFAOYSA-N
XLogP2.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339308) is N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is CC(C)(NC(=O)c1cccc2c1OCCNC2)c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is NVKLDPFPZPKOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-19(2,14-6-8-15(20)9-7-14)22-18(23)16-5-3-4-13-12-21-10-11-24-17(13)16/h3-9,21H,10-12H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).