(3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one

C19H17FN2O — CID 98265737

IUPAC(3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
SMILESO=C1[C@H]2CCCC2=Nc2ccccc2N1Cc1ccc(F)cc1
InChIInChI=1S/C19H17FN2O/c20-14-10-8-13(9-11-14)12-22-18-7-2-1-5-17(18)21-16-6-3-4-15(16)19(22)23/h1-2,5,7-11,15H,3-4,6,12H2/t15-/m0/s1
InChIKeyGIDPJZAAUXJREQ-HNNXBMFYSA-N
MW308.36 g/mol
LogP4.25
Rot. Bonds2

About (3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one

(3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one (PubChem CID 98265737) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is (3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name(3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
PubChem CID98265737
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name(3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
SMILESO=C1[C@H]2CCCC2=Nc2ccccc2N1Cc1ccc(F)cc1
InChIInChI=1S/C19H17FN2O/c20-14-10-8-13(9-11-14)12-22-18-7-2-1-5-17(18)21-16-6-3-4-15(16)19(22)23/h1-2,5,7-11,15H,3-4,6,12H2/t15-/m0/s1
InChIKeyGIDPJZAAUXJREQ-HNNXBMFYSA-N
XLogP4.25
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one?
The IUPAC name of (3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one (CID 98265737) is (3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one.
What is the SMILES notation for (3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one?
The canonical SMILES for (3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one is O=C1[C@H]2CCCC2=Nc2ccccc2N1Cc1ccc(F)cc1.
What is the InChIKey of (3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one?
The InChIKey is GIDPJZAAUXJREQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17FN2O/c20-14-10-8-13(9-11-14)12-22-18-7-2-1-5-17(18)21-16-6-3-4-15(16)19(22)23/h1-2,5,7-11,15H,3-4,6,12H2/t15-/m0/s1.
What are the key properties of (3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one?
(3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one has a molecular weight of 308.36 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 98265737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).