phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate

C29H30FNO3 — CID 58493277

IUPACphenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCc1c(F)c2c(c(OCc3ccccc3)c1C(=O)Oc1ccccc1)CN(C1CCCC1)CC2
InChIInChI=1S/C29H30FNO3/c1-20-26(29(32)34-23-14-6-3-7-15-23)28(33-19-21-10-4-2-5-11-21)25-18-31(22-12-8-9-13-22)17-16-24(25)27(20)30/h2-7,10-11,14-15,22H,8-9,12-13,16-19H2,1H3
InChIKeyVDMFYKHRNGYDNS-UHFFFAOYSA-N
MW459.56 g/mol
LogP6.23
Rot. Bonds6

About phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate

phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 58493277) has the molecular formula C29H30FNO3 and a molecular weight of 459.56 g/mol. Its IUPAC name is phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Namephenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID58493277
Molecular FormulaC29H30FNO3
Molecular Weight459.56 g/mol
Exact Mass459.22
IUPAC Namephenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCc1c(F)c2c(c(OCc3ccccc3)c1C(=O)Oc1ccccc1)CN(C1CCCC1)CC2
InChIInChI=1S/C29H30FNO3/c1-20-26(29(32)34-23-14-6-3-7-15-23)28(33-19-21-10-4-2-5-11-21)25-18-31(22-12-8-9-13-22)17-16-24(25)27(20)30/h2-7,10-11,14-15,22H,8-9,12-13,16-19H2,1H3
InChIKeyVDMFYKHRNGYDNS-UHFFFAOYSA-N
XLogP6.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate (CID 58493277) is phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate is Cc1c(F)c2c(c(OCc3ccccc3)c1C(=O)Oc1ccccc1)CN(C1CCCC1)CC2.
What is the InChIKey of phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is VDMFYKHRNGYDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO3/c1-20-26(29(32)34-23-14-6-3-7-15-23)28(33-19-21-10-4-2-5-11-21)25-18-31(22-12-8-9-13-22)17-16-24(25)27(20)30/h2-7,10-11,14-15,22H,8-9,12-13,16-19H2,1H3.
What are the key properties of phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate?
phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate has a molecular weight of 459.56 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate is sourced from PubChem (CID 58493277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).