tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate

C25H30FN3O2 — CID 156888495

IUPACtert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CCCCC4)C1
InChIInChI=1S/C25H30FN3O2/c1-25(2,3)31-24(30)28-17-9-7-8-15(12-17)21-19(26)13-16(14-27)23-22(21)18-10-5-4-6-11-20(18)29-23/h8,13,17,29H,4-7,9-12H2,1-3H3,(H,28,30)/t17-/m0/s1
InChIKeyXJRLSYPLVVVHCY-KRWDZBQOSA-N
MW423.53 g/mol
LogP5.91
Rot. Bonds2

About tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate (PubChem CID 156888495) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate
PubChem CID156888495
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Nametert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CCCCC4)C1
InChIInChI=1S/C25H30FN3O2/c1-25(2,3)31-24(30)28-17-9-7-8-15(12-17)21-19(26)13-16(14-27)23-22(21)18-10-5-4-6-11-20(18)29-23/h8,13,17,29H,4-7,9-12H2,1-3H3,(H,28,30)/t17-/m0/s1
InChIKeyXJRLSYPLVVVHCY-KRWDZBQOSA-N
XLogP5.91
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate (CID 156888495) is tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CCCCC4)C1.
What is the InChIKey of tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is XJRLSYPLVVVHCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-25(2,3)31-24(30)28-17-9-7-8-15(12-17)21-19(26)13-16(14-27)23-22(21)18-10-5-4-6-11-20(18)29-23/h8,13,17,29H,4-7,9-12H2,1-3H3,(H,28,30)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 423.53 g/mol, XLogP of 5.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 156888495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).