3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid

C30H33FN2O5 — CID 175695967

IUPAC3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid
SMILESCc1cc(F)ccc1C(CC(=O)O)c1ccc2c(c1)C(N1Cc3cccnc3OC(C)(C)C1)CC2.O=CO
InChIInChI=1S/C29H31FN2O3.CH2O2/c1-18-13-22(30)9-10-23(18)24(15-27(33)34)20-7-6-19-8-11-26(25(19)14-20)32-16-21-5-4-12-31-28(21)35-29(2,3)17-32;2-1-3/h4-7,9-10,12-14,24,26H,8,11,15-17H2,1-3H3,(H,33,34);1H,(H,2,3)
InChIKeyBADDJZUCBSQVBT-UHFFFAOYSA-N
MW520.60 g/mol
LogP5.50
Rot. Bonds5

About 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid

3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid (PubChem CID 175695967) has the molecular formula C30H33FN2O5 and a molecular weight of 520.60 g/mol. Its IUPAC name is 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid.

Molecular Properties

Compound Name3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid
PubChem CID175695967
Molecular FormulaC30H33FN2O5
Molecular Weight520.60 g/mol
Exact Mass520.24
IUPAC Name3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid
SMILESCc1cc(F)ccc1C(CC(=O)O)c1ccc2c(c1)C(N1Cc3cccnc3OC(C)(C)C1)CC2.O=CO
InChIInChI=1S/C29H31FN2O3.CH2O2/c1-18-13-22(30)9-10-23(18)24(15-27(33)34)20-7-6-19-8-11-26(25(19)14-20)32-16-21-5-4-12-31-28(21)35-29(2,3)17-32;2-1-3/h4-7,9-10,12-14,24,26H,8,11,15-17H2,1-3H3,(H,33,34);1H,(H,2,3)
InChIKeyBADDJZUCBSQVBT-UHFFFAOYSA-N
XLogP5.50
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid;formic acid
CID 175695522
3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol
CID 138592444
3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175695959
(3R)-1-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-3-carboxylic acid
CID 129469360
(3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid
CID 126754202
(3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146399314
3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid
CID 155178953
benzyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate
CID 145208432
(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid
CID 163684801
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid
CID 140750351
(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 155348771
(3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 135149247

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid?
The IUPAC name of 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid (CID 175695967) is 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid.
What is the SMILES notation for 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid?
The canonical SMILES for 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid is Cc1cc(F)ccc1C(CC(=O)O)c1ccc2c(c1)C(N1Cc3cccnc3OC(C)(C)C1)CC2.O=CO.
What is the InChIKey of 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid?
The InChIKey is BADDJZUCBSQVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O3.CH2O2/c1-18-13-22(30)9-10-23(18)24(15-27(33)34)20-7-6-19-8-11-26(25(19)14-20)32-16-21-5-4-12-31-28(21)35-29(2,3)17-32;2-1-3/h4-7,9-10,12-14,24,26H,8,11,15-17H2,1-3H3,(H,33,34);1H,(H,2,3).
What are the key properties of 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid?
3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid has a molecular weight of 520.60 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-3-(4-fluoro-2-methylphenyl)propanoic acid;formic acid is sourced from PubChem (CID 175695967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).