1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one

C26H28FN3O — CID 134145066

IUPAC1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one
SMILESC[C@@H]1CN(Cc2ccccc2)c2cnccc2[C@H](C)N1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C26H28FN3O/c1-19-17-29(18-22-6-4-3-5-7-22)25-16-28-15-14-24(25)20(2)30(19)26(31)13-10-21-8-11-23(27)12-9-21/h3-9,11-12,14-16,19-20H,10,13,17-18H2,1-2H3/t19-,20+/m1/s1
InChIKeyZHJPLTDABORFRU-UXHICEINSA-N
MW417.53 g/mol
LogP5.15
Rot. Bonds5

About 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one

1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 134145066) has the molecular formula C26H28FN3O and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID134145066
Molecular FormulaC26H28FN3O
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one
SMILESC[C@@H]1CN(Cc2ccccc2)c2cnccc2[C@H](C)N1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C26H28FN3O/c1-19-17-29(18-22-6-4-3-5-7-22)25-16-28-15-14-24(25)20(2)30(19)26(31)13-10-21-8-11-23(27)12-9-21/h3-9,11-12,14-16,19-20H,10,13,17-18H2,1-2H3/t19-,20+/m1/s1
InChIKeyZHJPLTDABORFRU-UXHICEINSA-N
XLogP5.15
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one (CID 134145066) is 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one is C[C@@H]1CN(Cc2ccccc2)c2cnccc2[C@H](C)N1C(=O)CCc1ccc(F)cc1.
What is the InChIKey of 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is ZHJPLTDABORFRU-UXHICEINSA-N. The full InChI is InChI=1S/C26H28FN3O/c1-19-17-29(18-22-6-4-3-5-7-22)25-16-28-15-14-24(25)20(2)30(19)26(31)13-10-21-8-11-23(27)12-9-21/h3-9,11-12,14-16,19-20H,10,13,17-18H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one?
1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 417.53 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 134145066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).