2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione

C27H20FN3O3 — CID 139681953

IUPAC2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
SMILESC=C(C)CN1C(=O)C(N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C27H20FN3O3/c1-16(2)15-30-22-14-8-6-12-20(22)23(19-11-5-7-13-21(19)28)29-24(27(30)34)31-25(32)17-9-3-4-10-18(17)26(31)33/h3-14,24H,1,15H2,2H3
InChIKeyDMVZMNATBRRRKE-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.21
Rot. Bonds4

About 2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione

2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (PubChem CID 139681953) has the molecular formula C27H20FN3O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
PubChem CID139681953
Molecular FormulaC27H20FN3O3
Molecular Weight453.47 g/mol
Exact Mass453.15
IUPAC Name2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
SMILESC=C(C)CN1C(=O)C(N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C27H20FN3O3/c1-16(2)15-30-22-14-8-6-12-20(22)23(19-11-5-7-13-21(19)28)29-24(27(30)34)31-25(32)17-9-3-4-10-18(17)26(31)33/h3-14,24H,1,15H2,2H3
InChIKeyDMVZMNATBRRRKE-UHFFFAOYSA-N
XLogP4.21
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 67633075
2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 19081206
2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 67616839
2-[1-(1-benzothiophen-3-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 19081289
2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67869116
2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 67616599
2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67688024
2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 19081355
3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 19081154
(3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 67617489
3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 19081210
(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 54117531

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (CID 139681953) is 2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is C=C(C)CN1C(=O)C(N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The InChIKey is DMVZMNATBRRRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3/c1-16(2)15-30-22-14-8-6-12-20(22)23(19-11-5-7-13-21(19)28)29-24(27(30)34)31-25(32)17-9-3-4-10-18(17)26(31)33/h3-14,24H,1,15H2,2H3.
What are the key properties of 2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione has a molecular weight of 453.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 139681953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).