tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate

C24H25F3N4O2 — CID 86635032

IUPACtert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cn2c(nc3cnc(C4CC4)cc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C24H25F3N4O2/c1-24(2,3)33-23(32)30-20-11-31-21-9-18(12-4-5-12)28-10-19(21)29-22(31)7-14(20)13-6-16(26)17(27)8-15(13)25/h6,8-10,12,14,20H,4-5,7,11H2,1-3H3,(H,30,32)/t14-,20+/m1/s1
InChIKeyRDKFNQUHYZMVOT-VLIAUNLRSA-N
MW458.48 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate

tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate (PubChem CID 86635032) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate
PubChem CID86635032
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Nametert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cn2c(nc3cnc(C4CC4)cc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C24H25F3N4O2/c1-24(2,3)33-23(32)30-20-11-31-21-9-18(12-4-5-12)28-10-19(21)29-22(31)7-14(20)13-6-16(26)17(27)8-15(13)25/h6,8-10,12,14,20H,4-5,7,11H2,1-3H3,(H,30,32)/t14-,20+/m1/s1
InChIKeyRDKFNQUHYZMVOT-VLIAUNLRSA-N
XLogP4.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate with MolForge

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Related Compounds

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{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}ethylamine
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CID 24746385

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate?
The IUPAC name of tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate (CID 86635032) is tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate?
The canonical SMILES for tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1Cn2c(nc3cnc(C4CC4)cc32)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate?
The InChIKey is RDKFNQUHYZMVOT-VLIAUNLRSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-24(2,3)33-23(32)30-20-11-31-21-9-18(12-4-5-12)28-10-19(21)29-22(31)7-14(20)13-6-16(26)17(27)8-15(13)25/h6,8-10,12,14,20H,4-5,7,11H2,1-3H3,(H,30,32)/t14-,20+/m1/s1.
What are the key properties of tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate?
tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate has a molecular weight of 458.48 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(11R,12R)-4-cyclopropyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl]carbamate is sourced from PubChem (CID 86635032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).