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(7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide

C25H25FN4O5 — CID 177088990

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCC5(COC5)CO4)c(F)c3)cc21
InChIInChI=1S/C25H25FN4O5/c1-30-20-8-16(4-5-21(20)35-24(30)32)15-2-3-17(19(26)7-15)6-18(9-27)29-23(31)22-10-28-11-25(14-34-22)12-33-13-25/h2-5,7-8,18,22,28H,6,10-14H2,1H3,(H,29,31)/t18-,22-/m0/s1
InChIKeyJVZFPHNQPROMDY-AVRDEDQJSA-N
MW480.50 g/mol
LogP1.49
Rot. Bonds5

About (7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide

(7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide (PubChem CID 177088990) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is (7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide
PubChem CID177088990
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name(7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCC5(COC5)CO4)c(F)c3)cc21
InChIInChI=1S/C25H25FN4O5/c1-30-20-8-16(4-5-21(20)35-24(30)32)15-2-3-17(19(26)7-15)6-18(9-27)29-23(31)22-10-28-11-25(14-34-22)12-33-13-25/h2-5,7-8,18,22,28H,6,10-14H2,1H3,(H,29,31)/t18-,22-/m0/s1
InChIKeyJVZFPHNQPROMDY-AVRDEDQJSA-N
XLogP1.49
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide?
The IUPAC name of (7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide (CID 177088990) is (7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide.
What is the SMILES notation for (7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide?
The canonical SMILES for (7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCC5(COC5)CO4)c(F)c3)cc21.
What is the InChIKey of (7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide?
The InChIKey is JVZFPHNQPROMDY-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H25FN4O5/c1-30-20-8-16(4-5-21(20)35-24(30)32)15-2-3-17(19(26)7-15)6-18(9-27)29-23(31)22-10-28-11-25(14-34-22)12-33-13-25/h2-5,7-8,18,22,28H,6,10-14H2,1H3,(H,29,31)/t18-,22-/m0/s1.
What are the key properties of (7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide?
(7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide has a molecular weight of 480.50 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide is sourced from PubChem (CID 177088990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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