[4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate

C32H37FN4O3 — CID 70658524

IUPAC[4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
SMILESCOc1cc(OC(=O)N(C)CCN(C)C)ccc1-c1ccc2c3c1CN(c1cc(F)ccc1C)C3=CC(C)(C)N2
InChIInChI=1S/C32H37FN4O3/c1-20-8-9-21(33)16-27(20)37-19-25-23(12-13-26-30(25)28(37)18-32(2,3)34-26)24-11-10-22(17-29(24)39-7)40-31(38)36(6)15-14-35(4)5/h8-13,16-18,34H,14-15,19H2,1-7H3
InChIKeyWHVMJURYGGZNDP-UHFFFAOYSA-N
MW544.67 g/mol
LogP6.37
Rot. Bonds7

About [4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate

[4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate (PubChem CID 70658524) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is [4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
PubChem CID70658524
Molecular FormulaC32H37FN4O3
Molecular Weight544.67 g/mol
Exact Mass544.28
IUPAC Name[4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
SMILESCOc1cc(OC(=O)N(C)CCN(C)C)ccc1-c1ccc2c3c1CN(c1cc(F)ccc1C)C3=CC(C)(C)N2
InChIInChI=1S/C32H37FN4O3/c1-20-8-9-21(33)16-27(20)37-19-25-23(12-13-26-30(25)28(37)18-32(2,3)34-26)24-11-10-22(17-29(24)39-7)40-31(38)36(6)15-14-35(4)5/h8-13,16-18,34H,14-15,19H2,1-7H3
InChIKeyWHVMJURYGGZNDP-UHFFFAOYSA-N
XLogP6.37
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The IUPAC name of [4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate (CID 70658524) is [4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate.
What is the SMILES notation for [4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The canonical SMILES for [4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate is COc1cc(OC(=O)N(C)CCN(C)C)ccc1-c1ccc2c3c1CN(c1cc(F)ccc1C)C3=CC(C)(C)N2.
What is the InChIKey of [4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The InChIKey is WHVMJURYGGZNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-20-8-9-21(33)16-27(20)37-19-25-23(12-13-26-30(25)28(37)18-32(2,3)34-26)24-11-10-22(17-29(24)39-7)40-31(38)36(6)15-14-35(4)5/h8-13,16-18,34H,14-15,19H2,1-7H3.
What are the key properties of [4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
[4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate has a molecular weight of 544.67 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 70658524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).