tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate

C27H34FN5O3 — CID 67001410

IUPACtert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1CCC2CN(Cc3ccc(F)cc3)CCN2c2ncccc21
InChIInChI=1S/C27H34FN5O3/c1-27(2,3)36-26(35)33-14-11-23(33)25(34)32-13-10-21-18-30(17-19-6-8-20(28)9-7-19)15-16-31(21)24-22(32)5-4-12-29-24/h4-9,12,21,23H,10-11,13-18H2,1-3H3/t21?,23-/m0/s1
InChIKeyFWLCUZIMUVTMBZ-YANBTOMASA-N
MW495.60 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate (PubChem CID 67001410) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate
PubChem CID67001410
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC Nametert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1CCC2CN(Cc3ccc(F)cc3)CCN2c2ncccc21
InChIInChI=1S/C27H34FN5O3/c1-27(2,3)36-26(35)33-14-11-23(33)25(34)32-13-10-21-18-30(17-19-6-8-20(28)9-7-19)15-16-31(21)24-22(32)5-4-12-29-24/h4-9,12,21,23H,10-11,13-18H2,1-3H3/t21?,23-/m0/s1
InChIKeyFWLCUZIMUVTMBZ-YANBTOMASA-N
XLogP3.66
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate with MolForge

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Related Compounds

(2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid
CID 67002042
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 51440497
(2R)-4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440451
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906255
tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262228
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
7-[(4-fluorophenyl)methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 163059698
(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
tert-butyl 4-[(4-fluorophenyl)methyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 170439481

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate (CID 67001410) is tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1CCC2CN(Cc3ccc(F)cc3)CCN2c2ncccc21.
What is the InChIKey of tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate?
The InChIKey is FWLCUZIMUVTMBZ-YANBTOMASA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-27(2,3)36-26(35)33-14-11-23(33)25(34)32-13-10-21-18-30(17-19-6-8-20(28)9-7-19)15-16-31(21)24-22(32)5-4-12-29-24/h4-9,12,21,23H,10-11,13-18H2,1-3H3/t21?,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 67001410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).