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

C29H31FN2O4 — CID 118870715

IUPACmethyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC(c1ccc(-c3cc(OC)ncc3F)cn1)CCC2)C1CC1
InChIInChI=1S/C29H31FN2O4/c1-17(29(33)35-3)28(19-8-9-19)20-10-7-18-5-4-6-25(36-26(18)13-20)24-12-11-21(15-31-24)22-14-27(34-2)32-16-23(22)30/h7,10-17,19,25,28H,4-6,8-9H2,1-3H3
InChIKeyZYLNPWZLIKWKPF-UHFFFAOYSA-N
MW490.58 g/mol
LogP6.05
Rot. Bonds7

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

methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate (PubChem CID 118870715) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
PubChem CID118870715
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Namemethyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC(c1ccc(-c3cc(OC)ncc3F)cn1)CCC2)C1CC1
InChIInChI=1S/C29H31FN2O4/c1-17(29(33)35-3)28(19-8-9-19)20-10-7-18-5-4-6-25(36-26(18)13-20)24-12-11-21(15-31-24)22-14-27(34-2)32-16-23(22)30/h7,10-17,19,25,28H,4-6,8-9H2,1-3H3
InChIKeyZYLNPWZLIKWKPF-UHFFFAOYSA-N
XLogP6.05
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate (CID 118870715) is methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate is COC(=O)C(C)C(c1ccc2c(c1)OC(c1ccc(-c3cc(OC)ncc3F)cn1)CCC2)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate?
The InChIKey is ZYLNPWZLIKWKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-17(29(33)35-3)28(19-8-9-19)20-10-7-18-5-4-6-25(36-26(18)13-20)24-12-11-21(15-31-24)22-14-27(34-2)32-16-23(22)30/h7,10-17,19,25,28H,4-6,8-9H2,1-3H3.
What are the key properties of methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate?
methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate has a molecular weight of 490.58 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate is sourced from PubChem (CID 118870715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).