(3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one

C21H20BrFN2O2 — CID 70111899

IUPAC(3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
SMILESO=C1[C@H]2CCC[C@H]2N(C(=O)CBr)c2ccccc2N1Cc1ccc(F)cc1
InChIInChI=1S/C21H20BrFN2O2/c22-12-20(26)25-17-7-3-4-16(17)21(27)24(18-5-1-2-6-19(18)25)13-14-8-10-15(23)11-9-14/h1-2,5-6,8-11,16-17H,3-4,7,12-13H2/t16-,17+/m0/s1
InChIKeyNHPXMCDHZADNSW-DLBZAZTESA-N
MW431.31 g/mol
LogP4.27
Rot. Bonds3

About (3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one

(3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one (PubChem CID 70111899) has the molecular formula C21H20BrFN2O2 and a molecular weight of 431.31 g/mol. Its IUPAC name is (3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name(3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
PubChem CID70111899
Molecular FormulaC21H20BrFN2O2
Molecular Weight431.31 g/mol
Exact Mass430.07
IUPAC Name(3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
SMILESO=C1[C@H]2CCC[C@H]2N(C(=O)CBr)c2ccccc2N1Cc1ccc(F)cc1
InChIInChI=1S/C21H20BrFN2O2/c22-12-20(26)25-17-7-3-4-16(17)21(27)24(18-5-1-2-6-19(18)25)13-14-8-10-15(23)11-9-14/h1-2,5-6,8-11,16-17H,3-4,7,12-13H2/t16-,17+/m0/s1
InChIKeyNHPXMCDHZADNSW-DLBZAZTESA-N
XLogP4.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?
The IUPAC name of (3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one (CID 70111899) is (3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one.
What is the SMILES notation for (3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?
The canonical SMILES for (3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one is O=C1[C@H]2CCC[C@H]2N(C(=O)CBr)c2ccccc2N1Cc1ccc(F)cc1.
What is the InChIKey of (3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?
The InChIKey is NHPXMCDHZADNSW-DLBZAZTESA-N. The full InChI is InChI=1S/C21H20BrFN2O2/c22-12-20(26)25-17-7-3-4-16(17)21(27)24(18-5-1-2-6-19(18)25)13-14-8-10-15(23)11-9-14/h1-2,5-6,8-11,16-17H,3-4,7,12-13H2/t16-,17+/m0/s1.
What are the key properties of (3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?
(3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one has a molecular weight of 431.31 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 70111899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).