cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate

C30H34FNO4 — CID 145011404

IUPACcyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
SMILESC1CC1.COC(=O)C(C)Cc1ccc2c(c1)OC(c1ccc(-c3ccnc(OC)c3)cc1F)CCC2
InChIInChI=1S/C27H28FNO4.C3H6/c1-17(27(30)32-3)13-18-7-8-19-5-4-6-24(33-25(19)14-18)22-10-9-20(15-23(22)28)21-11-12-29-26(16-21)31-2;1-2-3-1/h7-12,14-17,24H,4-6,13H2,1-3H3;1-3H2
InChIKeyGZBQCHYJSBRKLQ-UHFFFAOYSA-N
MW491.60 g/mol
LogP6.87
Rot. Bonds6

About cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate

cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate (PubChem CID 145011404) has the molecular formula C30H34FNO4 and a molecular weight of 491.60 g/mol. Its IUPAC name is cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate.

Molecular Properties

Compound Namecyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
PubChem CID145011404
Molecular FormulaC30H34FNO4
Molecular Weight491.60 g/mol
Exact Mass491.25
IUPAC Namecyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
SMILESC1CC1.COC(=O)C(C)Cc1ccc2c(c1)OC(c1ccc(-c3ccnc(OC)c3)cc1F)CCC2
InChIInChI=1S/C27H28FNO4.C3H6/c1-17(27(30)32-3)13-18-7-8-19-5-4-6-24(33-25(19)14-18)22-10-9-20(15-23(22)28)21-11-12-29-26(16-21)31-2;1-2-3-1/h7-12,14-17,24H,4-6,13H2,1-3H3;1-3H2
InChIKeyGZBQCHYJSBRKLQ-UHFFFAOYSA-N
XLogP6.87
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642375
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 137333449
acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145016038
methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate
CID 145014351
cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate
CID 145011377
3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166978216
3-[2-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 144688899
3-[2-[3-fluoro-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 144688790
methyl (2S)-3-(2-methoxy-4-pyridinyl)-2-methylpropanoate
CID 122545540
3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166978308
3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166978190
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756

Frequently Asked Questions

What is the IUPAC name of cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate?
The IUPAC name of cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate (CID 145011404) is cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate.
What is the SMILES notation for cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate?
The canonical SMILES for cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate is C1CC1.COC(=O)C(C)Cc1ccc2c(c1)OC(c1ccc(-c3ccnc(OC)c3)cc1F)CCC2.
What is the InChIKey of cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate?
The InChIKey is GZBQCHYJSBRKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4.C3H6/c1-17(27(30)32-3)13-18-7-8-19-5-4-6-24(33-25(19)14-18)22-10-9-20(15-23(22)28)21-11-12-29-26(16-21)31-2;1-2-3-1/h7-12,14-17,24H,4-6,13H2,1-3H3;1-3H2.
What are the key properties of cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate?
cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate has a molecular weight of 491.60 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate is sourced from PubChem (CID 145011404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).