2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid

C20H17ClFN3O4 — CID 70606672

IUPAC2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid
SMILESCCOC(=O)NC(C(=O)O)=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
InChIInChI=1S/C20H17ClFN3O4/c1-2-29-20(28)25-18(19(26)27)16-10-23-17(12-5-3-4-6-14(12)22)13-9-11(21)7-8-15(13)24-16/h3-9,24H,2,10H2,1H3,(H,25,28)(H,26,27)
InChIKeyXLZCUAONVLXLPI-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.78
Rot. Bonds4

About 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid

2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid (PubChem CID 70606672) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid
PubChem CID70606672
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid
SMILESCCOC(=O)NC(C(=O)O)=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
InChIInChI=1S/C20H17ClFN3O4/c1-2-29-20(28)25-18(19(26)27)16-10-23-17(12-5-3-4-6-14(12)22)13-9-11(21)7-8-15(13)24-16/h3-9,24H,2,10H2,1H3,(H,25,28)(H,26,27)
InChIKeyXLZCUAONVLXLPI-UHFFFAOYSA-N
XLogP3.78
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid
CID 70572292
[7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine
CID 70083766
5-(2-fluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 67474800
7-acetyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23275854
methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate
CID 70506085
7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 21265972
7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135721031
(2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid
CID 135813221
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methylcyclopropane
CID 169181138
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine
CID 21431654
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028881

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid?
The IUPAC name of 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid (CID 70606672) is 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid is CCOC(=O)NC(C(=O)O)=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1.
What is the InChIKey of 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid?
The InChIKey is XLZCUAONVLXLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c1-2-29-20(28)25-18(19(26)27)16-10-23-17(12-5-3-4-6-14(12)22)13-9-11(21)7-8-15(13)24-16/h3-9,24H,2,10H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid?
2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid has a molecular weight of 417.82 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid is sourced from PubChem (CID 70606672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).