tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate

C35H38FN5O3 — CID 58034680

IUPACtert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
SMILESCC1(O)CC(NC(=O)OC(C)(C)C)(c2ccc(-c3nc4c(cnc5cc(C(C)(C)C)nn54)cc3-c3ccccc3F)cc2)C1
InChIInChI=1S/C35H38FN5O3/c1-32(2,3)27-17-28-37-18-22-16-25(24-10-8-9-11-26(24)36)29(38-30(22)41(28)40-27)21-12-14-23(15-13-21)35(19-34(7,43)20-35)39-31(42)44-33(4,5)6/h8-18,43H,19-20H2,1-7H3,(H,39,42)
InChIKeyYFPOUHOBZDGIEK-UHFFFAOYSA-N
MW595.72 g/mol
LogP7.31
Rot. Bonds4

About tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate

tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate (PubChem CID 58034680) has the molecular formula C35H38FN5O3 and a molecular weight of 595.72 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
PubChem CID58034680
Molecular FormulaC35H38FN5O3
Molecular Weight595.72 g/mol
Exact Mass595.30
IUPAC Nametert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
SMILESCC1(O)CC(NC(=O)OC(C)(C)C)(c2ccc(-c3nc4c(cnc5cc(C(C)(C)C)nn54)cc3-c3ccccc3F)cc2)C1
InChIInChI=1S/C35H38FN5O3/c1-32(2,3)27-17-28-37-18-22-16-25(24-10-8-9-11-26(24)36)29(38-30(22)41(28)40-27)21-12-14-23(15-13-21)35(19-34(7,43)20-35)39-31(42)44-33(4,5)6/h8-18,43H,19-20H2,1-7H3,(H,39,42)
InChIKeyYFPOUHOBZDGIEK-UHFFFAOYSA-N
XLogP7.31
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 58034439
tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate
CID 58034748
2-[1-[4-(4-tert-butyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
CID 58034524
2-[1-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
CID 58034732
tert-butyl N-[3-hydroxy-3-methyl-1-[4-(5-methyl-7-phenylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]carbamate
CID 58034599
tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 66823461
2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione
CID 58034522
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117
3-amino-3-[4-[11-(3-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol
CID 58034752
tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 152811384
tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate
CID 66715998
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate (CID 58034680) is tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate is CC1(O)CC(NC(=O)OC(C)(C)C)(c2ccc(-c3nc4c(cnc5cc(C(C)(C)C)nn54)cc3-c3ccccc3F)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?
The InChIKey is YFPOUHOBZDGIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O3/c1-32(2,3)27-17-28-37-18-22-16-25(24-10-8-9-11-26(24)36)29(38-30(22)41(28)40-27)21-12-14-23(15-13-21)35(19-34(7,43)20-35)39-31(42)44-33(4,5)6/h8-18,43H,19-20H2,1-7H3,(H,39,42).
What are the key properties of tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?
tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate has a molecular weight of 595.72 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[4-tert-butyl-11-(2-fluorophenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate is sourced from PubChem (CID 58034680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).