(2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide

C22H22FN5O4 — CID 162738683

IUPAC(2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3cc(F)c(C[C@H](C#N)N4CCCO[C@H](C(N)=O)C4)cn3)cc21
InChIInChI=1S/C22H22FN5O4/c1-27-18-8-13(3-4-19(18)32-22(27)30)17-9-16(23)14(11-26-17)7-15(10-24)28-5-2-6-31-20(12-28)21(25)29/h3-4,8-9,11,15,20H,2,5-7,12H2,1H3,(H2,25,29)/t15-,20+/m1/s1
InChIKeyJFCRQZKSKGVVAP-QRWLVFNGSA-N
MW439.45 g/mol
LogP1.34
Rot. Bonds5

About (2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 162738683) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is (2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID162738683
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name(2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3cc(F)c(C[C@H](C#N)N4CCCO[C@H](C(N)=O)C4)cn3)cc21
InChIInChI=1S/C22H22FN5O4/c1-27-18-8-13(3-4-19(18)32-22(27)30)17-9-16(23)14(11-26-17)7-15(10-24)28-5-2-6-31-20(12-28)21(25)29/h3-4,8-9,11,15,20H,2,5-7,12H2,1H3,(H2,25,29)/t15-,20+/m1/s1
InChIKeyJFCRQZKSKGVVAP-QRWLVFNGSA-N
XLogP1.34
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 162738683) is (2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide is Cn1c(=O)oc2ccc(-c3cc(F)c(C[C@H](C#N)N4CCCO[C@H](C(N)=O)C4)cn3)cc21.
What is the InChIKey of (2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is JFCRQZKSKGVVAP-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-27-18-8-13(3-4-19(18)32-22(27)30)17-9-16(23)14(11-26-17)7-15(10-24)28-5-2-6-31-20(12-28)21(25)29/h3-4,8-9,11,15,20H,2,5-7,12H2,1H3,(H2,25,29)/t15-,20+/m1/s1.
What are the key properties of (2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1R)-1-cyano-2-[4-fluoro-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-pyridinyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 162738683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).