tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate

C23H25N7O3 — CID 140649364

IUPACtert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C/C=C\CC(=O)Nc2ccc(-c3nn[nH]n3)cc2-c2ccnc1c2
InChIInChI=1S/C23H25N7O3/c1-23(2,3)33-22(32)26-18-6-4-5-7-20(31)25-17-9-8-15(21-27-29-30-28-21)12-16(17)14-10-11-24-19(18)13-14/h4-5,8-13,18H,6-7H2,1-3H3,(H,25,31)(H,26,32)(H,27,28,29,30)/b5-4-/t18-/m0/s1
InChIKeyCRZKEHYDHOMEGF-XDXAGZTOSA-N
MW447.50 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate

tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate (PubChem CID 140649364) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
PubChem CID140649364
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Nametert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C/C=C\CC(=O)Nc2ccc(-c3nn[nH]n3)cc2-c2ccnc1c2
InChIInChI=1S/C23H25N7O3/c1-23(2,3)33-22(32)26-18-6-4-5-7-20(31)25-17-9-8-15(21-27-29-30-28-21)12-16(17)14-10-11-24-19(18)13-14/h4-5,8-13,18H,6-7H2,1-3H3,(H,25,31)(H,26,32)(H,27,28,29,30)/b5-4-/t18-/m0/s1
InChIKeyCRZKEHYDHOMEGF-XDXAGZTOSA-N
XLogP3.78
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(10Z,13S)-3-(difluoromethyl)-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate
CID 140709201
tert-butyl N-[(10R,11Z,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,11,15,17-heptaen-14-yl]carbamate
CID 140680609
tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
CID 66744990
tert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
CID 131736625
(10R,14S)-10-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
CID 126739720
tert-butyl N-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate
CID 131736623
ethyl (9S,11E,14S)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-9-carboxylate
CID 66744211
tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 118287547
tert-butyl N-[(10R,14S)-5-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 126739846
tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 66744833
tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;tert-butyl N-[(10R,14S)-4,5-dibromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate
CID 158696502
tert-butyl N-[(10R,11E,14S)-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,11,15,17-heptaen-14-yl]carbamate
CID 121262952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate (CID 140649364) is tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C/C=C\CC(=O)Nc2ccc(-c3nn[nH]n3)cc2-c2ccnc1c2.
What is the InChIKey of tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?
The InChIKey is CRZKEHYDHOMEGF-XDXAGZTOSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-23(2,3)33-22(32)26-18-6-4-5-7-20(31)25-17-9-8-15(21-27-29-30-28-21)12-16(17)14-10-11-24-19(18)13-14/h4-5,8-13,18H,6-7H2,1-3H3,(H,25,31)(H,26,32)(H,27,28,29,30)/b5-4-/t18-/m0/s1.
What are the key properties of tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?
tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate has a molecular weight of 447.50 g/mol, XLogP of 3.78, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(11Z,14S)-9-oxo-4-(2H-tetrazol-5-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate is sourced from PubChem (CID 140649364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).