(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H24N4O3 — CID 89471941

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)COC(=O)N3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H24N4O3/c25-12-20(27-23(29)22-17-5-7-19(11-17)26-22)9-14-1-3-15(4-2-14)16-6-8-21-18(10-16)13-31-24(30)28-21/h1-4,6,8,10,17,19-20,22,26H,5,7,9,11,13H2,(H,27,29)(H,28,30)/t17-,19+,20-,22-/m0/s1
InChIKeyBHRJSOSRCBYVQE-UFGBVDADSA-N
MW416.48 g/mol
LogP3.11
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471941) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471941
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)COC(=O)N3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H24N4O3/c25-12-20(27-23(29)22-17-5-7-19(11-17)26-22)9-14-1-3-15(4-2-14)16-6-8-21-18(10-16)13-31-24(30)28-21/h1-4,6,8,10,17,19-20,22,26H,5,7,9,11,13H2,(H,27,29)(H,28,30)/t17-,19+,20-,22-/m0/s1
InChIKeyBHRJSOSRCBYVQE-UFGBVDADSA-N
XLogP3.11
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471941) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3c(c2)COC(=O)N3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is BHRJSOSRCBYVQE-UFGBVDADSA-N. The full InChI is InChI=1S/C24H24N4O3/c25-12-20(27-23(29)22-17-5-7-19(11-17)26-22)9-14-1-3-15(4-2-14)16-6-8-21-18(10-16)13-31-24(30)28-21/h1-4,6,8,10,17,19-20,22,26H,5,7,9,11,13H2,(H,27,29)(H,28,30)/t17-,19+,20-,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).