7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline

C27H29ClFNO2 — CID 175846549

About 7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline

7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 175846549) has the molecular formula C27H29ClFNO2 and a molecular weight of 453.99 g/mol. Its IUPAC name is 7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 175846549
• Molecular Formula: C27H29ClFNO2
• Molecular Weight: 453.99 g/mol
• Exact Mass: 453.19
• IUPAC Name: 7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline
• SMILES: Fc1cc(COc2ccc3c(c2)CN(CC2C=CC=C[C@@H]2CC2CCO2)CC3)ccc1Cl
• InChI: InChI=1S/C27H29ClFNO2/c28-26-8-5-19(13-27(26)29)18-32-24-7-6-20-9-11-30(17-23(20)15-24)16-22-4-2-1-3-21(22)14-25-10-12-31-25/h1-8,13,15,21-22,25H,9-12,14,16-18H2/t21-,22?,25?/m1/s1
• InChIKey: JBDWBIFROMSSPM-PQXIJOGNSA-N
• XLogP: 5.95
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.99
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 175846549) is 7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline is Fc1cc(COc2ccc3c(c2)CN(CC2C=CC=C[C@@H]2CC2CCO2)CC3)ccc1Cl.

What is the InChIKey of 7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline?

The InChIKey is JBDWBIFROMSSPM-PQXIJOGNSA-N. The full InChI is InChI=1S/C27H29ClFNO2/c28-26-8-5-19(13-27(26)29)18-32-24-7-6-20-9-11-30(17-23(20)15-24)16-22-4-2-1-3-21(22)14-25-10-12-31-25/h1-8,13,15,21-22,25H,9-12,14,16-18H2/t21-,22?,25?/m1/s1.

What are the key properties of 7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline?

7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 453.99 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chloro-3-fluorophenyl)methoxy]-2-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175846549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).