2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide

C25H25F2N3O4 — CID 171048837

IUPAC2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1cc2c(cc1F)-c1cc(C3COC3)c(F)cc1CO2)C1(C(N)=O)CNCCCO1
InChIInChI=1S/C25H25F2N3O4/c26-21-8-20-18-7-19(16-10-32-11-16)22(27)5-15(18)12-33-23(20)6-14(21)4-17(9-28)25(24(29)31)13-30-2-1-3-34-25/h5-8,16-17,30H,1-4,10-13H2,(H2,29,31)/t17-,25?/m0/s1
InChIKeyJKKINUVXANBDAZ-LFUZPPSTSA-N
MW469.49 g/mol
LogP2.55
Rot. Bonds5

About 2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide

2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 171048837) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID171048837
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1cc2c(cc1F)-c1cc(C3COC3)c(F)cc1CO2)C1(C(N)=O)CNCCCO1
InChIInChI=1S/C25H25F2N3O4/c26-21-8-20-18-7-19(16-10-32-11-16)22(27)5-15(18)12-33-23(20)6-14(21)4-17(9-28)25(24(29)31)13-30-2-1-3-34-25/h5-8,16-17,30H,1-4,10-13H2,(H2,29,31)/t17-,25?/m0/s1
InChIKeyJKKINUVXANBDAZ-LFUZPPSTSA-N
XLogP2.55
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of 2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide (CID 171048837) is 2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for 2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for 2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1cc2c(cc1F)-c1cc(C3COC3)c(F)cc1CO2)C1(C(N)=O)CNCCCO1.
What is the InChIKey of 2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is JKKINUVXANBDAZ-LFUZPPSTSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c26-21-8-20-18-7-19(16-10-32-11-16)22(27)5-15(18)12-33-23(20)6-14(21)4-17(9-28)25(24(29)31)13-30-2-1-3-34-25/h5-8,16-17,30H,1-4,10-13H2,(H2,29,31)/t17-,25?/m0/s1.
What are the key properties of 2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide?
2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 171048837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).