tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate

C33H37Cl2FN2O5 — CID 178029483

About tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate

tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 178029483) has the molecular formula C33H37Cl2FN2O5 and a molecular weight of 631.57 g/mol. Its IUPAC name is tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate
• PubChem CID: 178029483
• Molecular Formula: C33H37Cl2FN2O5
• Molecular Weight: 631.57 g/mol
• Exact Mass: 630.21
• IUPAC Name: tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate
• SMILES: CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CC3CCCC(C(=O)OC(C)(C)C)C3)oc(=O)c2cc1F
• InChI: InChI=1S/C33H37Cl2FN2O5/c1-18-30-20(12-23(34)15-26(30)35)8-9-38(18)29(39)17-37-28-14-22-13-24(42-32(41)25(22)16-27(28)36)11-19-6-5-7-21(10-19)31(40)43-33(2,3)4/h12-16,18-19,21,37H,5-11,17H2,1-4H3
• InChIKey: HTRLZIRJRFUCMF-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.57
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate?

The IUPAC name of tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate (CID 178029483) is tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(CC3CCCC(C(=O)OC(C)(C)C)C3)oc(=O)c2cc1F.

What is the InChIKey of tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate?

The InChIKey is HTRLZIRJRFUCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2FN2O5/c1-18-30-20(12-23(34)15-26(30)35)8-9-38(18)29(39)17-37-28-14-22-13-24(42-32(41)25(22)16-27(28)36)11-19-6-5-7-21(10-19)31(40)43-33(2,3)4/h12-16,18-19,21,37H,5-11,17H2,1-4H3.

What are the key properties of tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate?

tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 631.57 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-1-oxoisochromen-3-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 178029483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).