7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

C23H21ClF2N4O3 — CID 135283691

IUPAC7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC=CC(=O)N1CCN(C2=NCC(=O)Nc3c2cc(Cl)c(-c2c(F)cccc2OC)c3F)CC1
InChIInChI=1S/C23H21ClF2N4O3/c1-3-18(32)29-7-9-30(10-8-29)23-13-11-14(24)19(20-15(25)5-4-6-16(20)33-2)21(26)22(13)28-17(31)12-27-23/h3-6,11H,1,7-10,12H2,2H3,(H,28,31)
InChIKeyLOPZMKYNVCHEKN-UHFFFAOYSA-N
MW474.90 g/mol
LogP3.32
Rot. Bonds3

About 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 135283691) has the molecular formula C23H21ClF2N4O3 and a molecular weight of 474.90 g/mol. Its IUPAC name is 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID135283691
Molecular FormulaC23H21ClF2N4O3
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC Name7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC=CC(=O)N1CCN(C2=NCC(=O)Nc3c2cc(Cl)c(-c2c(F)cccc2OC)c3F)CC1
InChIInChI=1S/C23H21ClF2N4O3/c1-3-18(32)29-7-9-30(10-8-29)23-13-11-14(24)19(20-15(25)5-4-6-16(20)33-2)21(26)22(13)28-17(31)12-27-23/h3-6,11H,1,7-10,12H2,2H3,(H,28,31)
InChIKeyLOPZMKYNVCHEKN-UHFFFAOYSA-N
XLogP3.32
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 135283691) is 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is C=CC(=O)N1CCN(C2=NCC(=O)Nc3c2cc(Cl)c(-c2c(F)cccc2OC)c3F)CC1.
What is the InChIKey of 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is LOPZMKYNVCHEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3/c1-3-18(32)29-7-9-30(10-8-29)23-13-11-14(24)19(20-15(25)5-4-6-16(20)33-2)21(26)22(13)28-17(31)12-27-23/h3-6,11H,1,7-10,12H2,2H3,(H,28,31).
What are the key properties of 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 474.90 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135283691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).