N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide

C15H15FN4O4 — CID 97339035

IUPACN-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)N[C@H]1CCCOc2cc(F)ccc21
InChIInChI=1S/C15H15FN4O4/c1-19-14(12(8-17-19)20(22)23)15(21)18-11-3-2-6-24-13-7-9(16)4-5-10(11)13/h4-5,7-8,11H,2-3,6H2,1H3,(H,18,21)/t11-/m0/s1
InChIKeyCMWXJNLVSFAIQM-NSHDSACASA-N
MW334.31 g/mol
LogP2.11
Rot. Bonds3

About N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide

N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 97339035) has the molecular formula C15H15FN4O4 and a molecular weight of 334.31 g/mol. Its IUPAC name is N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID97339035
Molecular FormulaC15H15FN4O4
Molecular Weight334.31 g/mol
Exact Mass334.11
IUPAC NameN-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)N[C@H]1CCCOc2cc(F)ccc21
InChIInChI=1S/C15H15FN4O4/c1-19-14(12(8-17-19)20(22)23)15(21)18-11-3-2-6-24-13-7-9(16)4-5-10(11)13/h4-5,7-8,11H,2-3,6H2,1H3,(H,18,21)/t11-/m0/s1
InChIKeyCMWXJNLVSFAIQM-NSHDSACASA-N
XLogP2.11
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 97339035) is N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)N[C@H]1CCCOc2cc(F)ccc21.
What is the InChIKey of N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is CMWXJNLVSFAIQM-NSHDSACASA-N. The full InChI is InChI=1S/C15H15FN4O4/c1-19-14(12(8-17-19)20(22)23)15(21)18-11-3-2-6-24-13-7-9(16)4-5-10(11)13/h4-5,7-8,11H,2-3,6H2,1H3,(H,18,21)/t11-/m0/s1.
What are the key properties of N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 334.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 97339035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).