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

C21H28FN5O3 — CID 123310685

IUPACtert-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
SMILESCC1C(=O)Nc2cnn(C)c2-c2ccnc(c2)C(NC(=O)OC(C)(C)C)CCC1F
InChIInChI=1S/C21H28FN5O3/c1-12-14(22)6-7-15(26-20(29)30-21(2,3)4)16-10-13(8-9-23-16)18-17(25-19(12)28)11-24-27(18)5/h8-12,14-15H,6-7H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyBYIXYDSBRKCAQY-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.75
Rot. Bonds1

About 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

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 (PubChem CID 123310685) has the molecular formula C21H28FN5O3 and a molecular weight of 417.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123310685
Molecular FormulaC21H28FN5O3
Molecular Weight417.49 g/mol
Exact Mass417.22
IUPAC Nametert-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
SMILESCC1C(=O)Nc2cnn(C)c2-c2ccnc(c2)C(NC(=O)OC(C)(C)C)CCC1F
InChIInChI=1S/C21H28FN5O3/c1-12-14(22)6-7-15(26-20(29)30-21(2,3)4)16-10-13(8-9-23-16)18-17(25-19(12)28)11-24-27(18)5/h8-12,14-15H,6-7H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyBYIXYDSBRKCAQY-UHFFFAOYSA-N
XLogP3.75
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 175710433
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
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)-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,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-[(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-[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
tert-butyl N-[(10R,14S)-5-cyano-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 118287543
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
13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123562242

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)Nc2cnn(C)c2-c2ccnc(c2)C(NC(=O)OC(C)(C)C)CCC1F.
What is the InChIKey of 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?
The InChIKey is BYIXYDSBRKCAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3/c1-12-14(22)6-7-15(26-20(29)30-21(2,3)4)16-10-13(8-9-23-16)18-17(25-19(12)28)11-24-27(18)5/h8-12,14-15H,6-7H2,1-5H3,(H,25,28)(H,26,29).
What are the key properties of 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?
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 has a molecular weight of 417.49 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123310685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).