2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid

C20H18ClFN2O6 — CID 11532194

IUPAC2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
SMILESO=C(O)CN1Cc2cc(F)ccc2N(C(=O)c2ccc(OCCO)cc2Cl)CC1=O
InChIInChI=1S/C20H18ClFN2O6/c21-16-8-14(30-6-5-25)2-3-15(16)20(29)24-10-18(26)23(11-19(27)28)9-12-7-13(22)1-4-17(12)24/h1-4,7-8,25H,5-6,9-11H2,(H,27,28)
InChIKeyOMYYJPBJNHAMKI-UHFFFAOYSA-N
MW436.82 g/mol
LogP1.92
Rot. Bonds6

About 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid

2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid (PubChem CID 11532194) has the molecular formula C20H18ClFN2O6 and a molecular weight of 436.82 g/mol. Its IUPAC name is 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
PubChem CID11532194
Molecular FormulaC20H18ClFN2O6
Molecular Weight436.82 g/mol
Exact Mass436.08
IUPAC Name2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
SMILESO=C(O)CN1Cc2cc(F)ccc2N(C(=O)c2ccc(OCCO)cc2Cl)CC1=O
InChIInChI=1S/C20H18ClFN2O6/c21-16-8-14(30-6-5-25)2-3-15(16)20(29)24-10-18(26)23(11-19(27)28)9-12-7-13(22)1-4-17(12)24/h1-4,7-8,25H,5-6,9-11H2,(H,27,28)
InChIKeyOMYYJPBJNHAMKI-UHFFFAOYSA-N
XLogP1.92
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid (CID 11532194) is 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid is O=C(O)CN1Cc2cc(F)ccc2N(C(=O)c2ccc(OCCO)cc2Cl)CC1=O.
What is the InChIKey of 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The InChIKey is OMYYJPBJNHAMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O6/c21-16-8-14(30-6-5-25)2-3-15(16)20(29)24-10-18(26)23(11-19(27)28)9-12-7-13(22)1-4-17(12)24/h1-4,7-8,25H,5-6,9-11H2,(H,27,28).
What are the key properties of 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid has a molecular weight of 436.82 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid is sourced from PubChem (CID 11532194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).