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

C20H23F2N5O3 — CID 140709201

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1C/C=C\CC(=O)Nc2cnn(C(F)F)c2-c2ccnc1c2
InChIInChI=1S/C20H23F2N5O3/c1-20(2,3)30-19(29)26-13-6-4-5-7-16(28)25-15-11-24-27(18(21)22)17(15)12-8-9-23-14(13)10-12/h4-5,8-11,13,18H,6-7H2,1-3H3,(H,25,28)(H,26,29)/b5-4-/t13-/m0/s1
InChIKeyTVGCHWNAMAVLNI-ZFDPJTLLSA-N
MW419.43 g/mol
LogP4.19
Rot. Bonds2

About 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

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 (PubChem CID 140709201) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID140709201
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1C/C=C\CC(=O)Nc2cnn(C(F)F)c2-c2ccnc1c2
InChIInChI=1S/C20H23F2N5O3/c1-20(2,3)30-19(29)26-13-6-4-5-7-16(28)25-15-11-24-27(18(21)22)17(15)12-8-9-23-14(13)10-12/h4-5,8-11,13,18H,6-7H2,1-3H3,(H,25,28)(H,26,29)/b5-4-/t13-/m0/s1
InChIKeyTVGCHWNAMAVLNI-ZFDPJTLLSA-N
XLogP4.19
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(13S)-3-(difluoromethyl)-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid
CID 146371656
tert-butyl N-(10-fluoro-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)carbamate
CID 123310685
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
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-[5-(difluoromethoxy)-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 123367725
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)-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
(9R,13S)-3-(difluoromethyl)-13-(4-hydroxy-2-oxo-1-pyridinyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285637
(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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1C/C=C\CC(=O)Nc2cnn(C(F)F)c2-c2ccnc1c2.
What is the InChIKey of 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?
The InChIKey is TVGCHWNAMAVLNI-ZFDPJTLLSA-N. The full InChI is InChI=1S/C20H23F2N5O3/c1-20(2,3)30-19(29)26-13-6-4-5-7-16(28)25-15-11-24-27(18(21)22)17(15)12-8-9-23-14(13)10-12/h4-5,8-11,13,18H,6-7H2,1-3H3,(H,25,28)(H,26,29)/b5-4-/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 419.43 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140709201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).