tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate

C22H25FN6O2 — CID 67526563

IUPACtert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc2[nH]c(-c3cc(F)cc(CN)c3)cc2c2nc[nH]c12
InChIInChI=1S/C22H25FN6O2/c1-5-29(21(30)31-22(2,3)4)20-18-17(25-11-26-18)15-9-16(27-19(15)28-20)13-6-12(10-24)7-14(23)8-13/h6-9,11H,5,10,24H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyYQQIJEWIXKILFQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate

tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate (PubChem CID 67526563) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate
PubChem CID67526563
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Nametert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc2[nH]c(-c3cc(F)cc(CN)c3)cc2c2nc[nH]c12
InChIInChI=1S/C22H25FN6O2/c1-5-29(21(30)31-22(2,3)4)20-18-17(25-11-26-18)15-9-16(27-19(15)28-20)13-6-12(10-24)7-14(23)8-13/h6-9,11H,5,10,24H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyYQQIJEWIXKILFQ-UHFFFAOYSA-N
XLogP4.47
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate with MolForge

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Related Compounds

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CID 140943966
tert-butyl N-[11-cyclohexyl-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate
CID 67526491
tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
CID 175765189
tert-butyl 3-(aminomethyl)-5-fluorobenzoate
CID 90281909
tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate
CID 67526908
(2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate
CID 58758597
methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate
CID 166132770
1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
CID 156778415
tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate
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N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide
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tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate (CID 67526563) is tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1nc2[nH]c(-c3cc(F)cc(CN)c3)cc2c2nc[nH]c12.
What is the InChIKey of tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate?
The InChIKey is YQQIJEWIXKILFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-5-29(21(30)31-22(2,3)4)20-18-17(25-11-26-18)15-9-16(27-19(15)28-20)13-6-12(10-24)7-14(23)8-13/h6-9,11H,5,10,24H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate?
tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate has a molecular weight of 424.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[11-[3-(aminomethyl)-5-fluorophenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-N-ethylcarbamate is sourced from PubChem (CID 67526563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).