2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid

C22H22FN3O4 — CID 121481093

IUPAC2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)N(CC(=O)O)CCN3
InChIInChI=1S/C22H22FN3O4/c1-12-15-9-16-18(10-17(15)25-7-8-26(12)11-19(27)28)30-21(20(16)22(29)24-2)13-3-5-14(23)6-4-13/h3-6,9-10,12,25H,7-8,11H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyIJRCKLXDZAEKDD-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.47
Rot. Bonds4

About 2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid

2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid (PubChem CID 121481093) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid
PubChem CID121481093
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)N(CC(=O)O)CCN3
InChIInChI=1S/C22H22FN3O4/c1-12-15-9-16-18(10-17(15)25-7-8-26(12)11-19(27)28)30-21(20(16)22(29)24-2)13-3-5-14(23)6-4-13/h3-6,9-10,12,25H,7-8,11H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyIJRCKLXDZAEKDD-UHFFFAOYSA-N
XLogP3.47
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-14-(4-fluorophenyl)-N,2-dimethyl-13-oxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,14,16-tetraene-15-carboxamide
CID 121481142
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330363
8-(4-fluorophenyl)-N,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330482
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57330658
2-(4-fluorophenyl)-N,5-dimethyl-7,8-dihydrofuro[3,2-g]quinoline-3-carboxamide
CID 121481081
8-(4-fluorophenyl)-7-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-3,7-dicarboxamide
CID 121481130
2-(4-fluorophenyl)-5-methoxy-N-methyl-6-pyrrolidin-1-yl-1-benzofuran-3-carboxamide
CID 10474183
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2-(methylsulfonylmethyl)-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70800874
[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid
CID 144679662
3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 143956974
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide
CID 69191034

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid?
The IUPAC name of 2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid (CID 121481093) is 2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid?
The canonical SMILES for 2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)N(CC(=O)O)CCN3.
What is the InChIKey of 2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid?
The InChIKey is IJRCKLXDZAEKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-12-15-9-16-18(10-17(15)25-7-8-26(12)11-19(27)28)30-21(20(16)22(29)24-2)13-3-5-14(23)6-4-13/h3-6,9-10,12,25H,7-8,11H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid?
2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid has a molecular weight of 411.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1,2,3,5-tetrahydrofuro[3,2-h][1,4]benzodiazepin-4-yl]acetic acid is sourced from PubChem (CID 121481093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).