[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone

C27H23FN2O — CID 42740338

IUPAC[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCCn2cccc2C1c1ccc(F)cc1
InChIInChI=1S/C27H23FN2O/c28-24-15-13-22(14-16-24)26-25-8-4-17-29(25)18-5-19-30(26)27(31)23-11-9-21(10-12-23)20-6-2-1-3-7-20/h1-4,6-17,26H,5,18-19H2
InChIKeyNVPIDJDHIDHGPQ-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.93
Rot. Bonds3

About [1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone

[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone (PubChem CID 42740338) has the molecular formula C27H23FN2O and a molecular weight of 410.49 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone
PubChem CID42740338
Molecular FormulaC27H23FN2O
Molecular Weight410.49 g/mol
Exact Mass410.18
IUPAC Name[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCCn2cccc2C1c1ccc(F)cc1
InChIInChI=1S/C27H23FN2O/c28-24-15-13-22(14-16-24)26-25-8-4-17-29(25)18-5-19-30(26)27(31)23-11-9-21(10-12-23)20-6-2-1-3-7-20/h1-4,6-17,26H,5,18-19H2
InChIKeyNVPIDJDHIDHGPQ-UHFFFAOYSA-N
XLogP5.93
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-methylphenyl)methanone
CID 93115122
[1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone
CID 42741140
[(1S)-1-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-phenylphenyl)methanone
CID 92955733
(3-fluorophenyl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 24859698
[3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 3321894
[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-(4-phenylphenyl)methanone
CID 7482279
(4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 42741024
[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4526644
1-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16812963
1-(4-fluorophenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23741128
[1-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
CID 42812200
3-cyclopentyl-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one
CID 3624003

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone (CID 42740338) is [1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)N1CCCn2cccc2C1c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone?
The InChIKey is NVPIDJDHIDHGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O/c28-24-15-13-22(14-16-24)26-25-8-4-17-29(25)18-5-19-30(26)27(31)23-11-9-21(10-12-23)20-6-2-1-3-7-20/h1-4,6-17,26H,5,18-19H2.
What are the key properties of [1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone?
[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone has a molecular weight of 410.49 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 42740338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).