1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide

C19H24FN3O2 — CID 124616390

IUPAC1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCCOc3cc(F)ccc32)nn1C(C)(C)C
InChIInChI=1S/C19H24FN3O2/c1-12-10-16(22-23(12)19(2,3)4)18(24)21-15-6-5-9-25-17-11-13(20)7-8-14(15)17/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,21,24)/t15-/m1/s1
InChIKeyFWFVYGBGYDPSMU-OAHLLOKOSA-N
MW345.42 g/mol
LogP3.73
Rot. Bonds2

About 1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide

1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide (PubChem CID 124616390) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide
PubChem CID124616390
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCCOc3cc(F)ccc32)nn1C(C)(C)C
InChIInChI=1S/C19H24FN3O2/c1-12-10-16(22-23(12)19(2,3)4)18(24)21-15-6-5-9-25-17-11-13(20)7-8-14(15)17/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,21,24)/t15-/m1/s1
InChIKeyFWFVYGBGYDPSMU-OAHLLOKOSA-N
XLogP3.73
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide (CID 124616390) is 1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H]2CCCOc3cc(F)ccc32)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide?
The InChIKey is FWFVYGBGYDPSMU-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-12-10-16(22-23(12)19(2,3)4)18(24)21-15-6-5-9-25-17-11-13(20)7-8-14(15)17/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,21,24)/t15-/m1/s1.
What are the key properties of 1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide?
1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 124616390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).