(5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid

C30H24Cl2N2O5 — CID 138701752

IUPAC(5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1[C@H](C1CC1)C2
InChIInChI=1S/C30H24Cl2N2O5/c31-21-2-1-3-22(32)26(21)28-20(29(39-34-28)16-6-7-16)14-37-25-11-10-23-27(33-25)19(15-4-5-15)12-17-8-9-18(30(35)36)13-24(17)38-23/h1-3,8-11,13,15-16,19H,4-7,12,14H2,(H,35,36)/t19-/m0/s1
InChIKeyNYDMGHDUFHMUIT-IBGZPJMESA-N
MW563.44 g/mol
LogP8.04
Rot. Bonds7

About (5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid

(5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid (PubChem CID 138701752) has the molecular formula C30H24Cl2N2O5 and a molecular weight of 563.44 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
PubChem CID138701752
Molecular FormulaC30H24Cl2N2O5
Molecular Weight563.44 g/mol
Exact Mass562.11
IUPAC Name(5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1[C@H](C1CC1)C2
InChIInChI=1S/C30H24Cl2N2O5/c31-21-2-1-3-22(32)26(21)28-20(29(39-34-28)16-6-7-16)14-37-25-11-10-23-27(33-25)19(15-4-5-15)12-17-8-9-18(30(35)36)13-24(17)38-23/h1-3,8-11,13,15-16,19H,4-7,12,14H2,(H,35,36)/t19-/m0/s1
InChIKeyNYDMGHDUFHMUIT-IBGZPJMESA-N
XLogP8.04
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-fluoro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
CID 138675457
2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
CID 134215033
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
CID 134218284
3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid
CID 134215048
3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide
CID 134215075
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983
8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid
CID 134215065
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 155297907
3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid
CID 159572525
4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid
CID 44515085
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid
CID 66927383
5-cyclopropyl-4-[(2,5-dichlorophenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 152548386

Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid?
The IUPAC name of (5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid (CID 138701752) is (5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid.
What is the SMILES notation for (5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid?
The canonical SMILES for (5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid is O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1[C@H](C1CC1)C2.
What is the InChIKey of (5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid?
The InChIKey is NYDMGHDUFHMUIT-IBGZPJMESA-N. The full InChI is InChI=1S/C30H24Cl2N2O5/c31-21-2-1-3-22(32)26(21)28-20(29(39-34-28)16-6-7-16)14-37-25-11-10-23-27(33-25)19(15-4-5-15)12-17-8-9-18(30(35)36)13-24(17)38-23/h1-3,8-11,13,15-16,19H,4-7,12,14H2,(H,35,36)/t19-/m0/s1.
What are the key properties of (5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid?
(5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid has a molecular weight of 563.44 g/mol, XLogP of 8.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid is sourced from PubChem (CID 138701752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).