methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate

C23H29FN2O2 — CID 143335875

IUPACmethyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](CCC1Cc2cc(F)ccc2Cc2ccccc21)CN(C)C
InChIInChI=1S/C23H29FN2O2/c1-26(2)15-21(25-23(27)28-3)11-9-18-13-19-14-20(24)10-8-16(19)12-17-6-4-5-7-22(17)18/h4-8,10,14,18,21H,9,11-13,15H2,1-3H3,(H,25,27)/t18?,21-/m1/s1
InChIKeyNTYNPGHKMYSKOE-BDPMCISCSA-N
MW384.50 g/mol
LogP4.12
Rot. Bonds6

About methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate

methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate (PubChem CID 143335875) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate
PubChem CID143335875
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Namemethyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](CCC1Cc2cc(F)ccc2Cc2ccccc21)CN(C)C
InChIInChI=1S/C23H29FN2O2/c1-26(2)15-21(25-23(27)28-3)11-9-18-13-19-14-20(24)10-8-16(19)12-17-6-4-5-7-22(17)18/h4-8,10,14,18,21H,9,11-13,15H2,1-3H3,(H,25,27)/t18?,21-/m1/s1
InChIKeyNTYNPGHKMYSKOE-BDPMCISCSA-N
XLogP4.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate (CID 143335875) is methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate is COC(=O)N[C@H](CCC1Cc2cc(F)ccc2Cc2ccccc21)CN(C)C.
What is the InChIKey of methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate?
The InChIKey is NTYNPGHKMYSKOE-BDPMCISCSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-26(2)15-21(25-23(27)28-3)11-9-18-13-19-14-20(24)10-8-16(19)12-17-6-4-5-7-22(17)18/h4-8,10,14,18,21H,9,11-13,15H2,1-3H3,(H,25,27)/t18?,21-/m1/s1.
What are the key properties of methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate?
methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate has a molecular weight of 384.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-(dimethylamino)-4-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-yl]carbamate is sourced from PubChem (CID 143335875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).