methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate

C29H26BrFN4O3 — CID 155662240

IUPACmethyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
SMILESCOC(=O)c1cc2c(c3ncc(Br)cc3n2C(c2ncccc2F)C2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C29H26BrFN4O3/c1-37-29(36)24-15-23-28(34(24)17-18-6-3-2-4-7-18)26-22(14-20(30)16-33-26)35(23)27(19-9-12-38-13-10-19)25-21(31)8-5-11-32-25/h2-8,11,14-16,19,27H,9-10,12-13,17H2,1H3
InChIKeyFMLMMDUAJKQIAS-UHFFFAOYSA-N
MW577.45 g/mol
LogP6.14
Rot. Bonds6

About methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate

methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate (PubChem CID 155662240) has the molecular formula C29H26BrFN4O3 and a molecular weight of 577.45 g/mol. Its IUPAC name is methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
PubChem CID155662240
Molecular FormulaC29H26BrFN4O3
Molecular Weight577.45 g/mol
Exact Mass576.12
IUPAC Namemethyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
SMILESCOC(=O)c1cc2c(c3ncc(Br)cc3n2C(c2ncccc2F)C2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C29H26BrFN4O3/c1-37-29(36)24-15-23-28(34(24)17-18-6-3-2-4-7-18)26-22(14-20(30)16-33-26)35(23)27(19-9-12-38-13-10-19)25-21(31)8-5-11-32-25/h2-8,11,14-16,19,27H,9-10,12-13,17H2,1H3
InChIKeyFMLMMDUAJKQIAS-UHFFFAOYSA-N
XLogP6.14
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.45
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?
The IUPAC name of methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate (CID 155662240) is methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate.
What is the SMILES notation for methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?
The canonical SMILES for methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate is COC(=O)c1cc2c(c3ncc(Br)cc3n2C(c2ncccc2F)C2CCOCC2)n1Cc1ccccc1.
What is the InChIKey of methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?
The InChIKey is FMLMMDUAJKQIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrFN4O3/c1-37-29(36)24-15-23-28(34(24)17-18-6-3-2-4-7-18)26-22(14-20(30)16-33-26)35(23)27(19-9-12-38-13-10-19)25-21(31)8-5-11-32-25/h2-8,11,14-16,19,27H,9-10,12-13,17H2,1H3.
What are the key properties of methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?
methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate has a molecular weight of 577.45 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate is sourced from PubChem (CID 155662240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).