1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide

C20H17ClFN5O3 — CID 130313963

IUPAC1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccc(Cl)cn3)cc2F)COc2ccccc21
InChIInChI=1S/C20H17ClFN5O3/c1-26-16-4-2-3-5-17(16)30-11-15(20(26)29)24-19(28)18-14(22)10-27(25-18)9-13-7-6-12(21)8-23-13/h2-8,10,15H,9,11H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeySDHAGUHBVYFGNL-HNNXBMFYSA-N
MW429.84 g/mol
LogP2.27
Rot. Bonds4

About 1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide

1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (PubChem CID 130313963) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is 1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
PubChem CID130313963
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC Name1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccc(Cl)cn3)cc2F)COc2ccccc21
InChIInChI=1S/C20H17ClFN5O3/c1-26-16-4-2-3-5-17(16)30-11-15(20(26)29)24-19(28)18-14(22)10-27(25-18)9-13-7-6-12(21)8-23-13/h2-8,10,15H,9,11H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeySDHAGUHBVYFGNL-HNNXBMFYSA-N
XLogP2.27
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (CID 130313963) is 1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccc(Cl)cn3)cc2F)COc2ccccc21.
What is the InChIKey of 1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The InChIKey is SDHAGUHBVYFGNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c1-26-16-4-2-3-5-17(16)30-11-15(20(26)29)24-19(28)18-14(22)10-27(25-18)9-13-7-6-12(21)8-23-13/h2-8,10,15H,9,11H2,1H3,(H,24,28)/t15-/m0/s1.
What are the key properties of 1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide has a molecular weight of 429.84 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 130313963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).