[(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

C16H17F2N5O3 — CID 146371656

IUPAC[(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
SMILESO=C(O)N[C@H]1CCCCC(=O)Nc2cnn(C(F)F)c2-c2ccnc1c2
InChIInChI=1S/C16H17F2N5O3/c17-15(18)23-14-9-5-6-19-11(7-9)10(22-16(25)26)3-1-2-4-13(24)21-12(14)8-20-23/h5-8,10,15,22H,1-4H2,(H,21,24)(H,25,26)/t10-/m0/s1
InChIKeyVWILIDCYBMUWNU-JTQLQIEISA-N
MW365.34 g/mol
LogP3.16
Rot. Bonds2

About [(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

[(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 (PubChem CID 146371656) has the molecular formula C16H17F2N5O3 and a molecular weight of 365.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146371656
Molecular FormulaC16H17F2N5O3
Molecular Weight365.34 g/mol
Exact Mass365.13
IUPAC Name[(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
SMILESO=C(O)N[C@H]1CCCCC(=O)Nc2cnn(C(F)F)c2-c2ccnc1c2
InChIInChI=1S/C16H17F2N5O3/c17-15(18)23-14-9-5-6-19-11(7-9)10(22-16(25)26)3-1-2-4-13(24)21-12(14)8-20-23/h5-8,10,15,22H,1-4H2,(H,21,24)(H,25,26)/t10-/m0/s1
InChIKeyVWILIDCYBMUWNU-JTQLQIEISA-N
XLogP3.16
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(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 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
[(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid
CID 146371738
(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
(9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 167060799
N-[4-chloro-2-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]acetamide
CID 121263027
[(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate
CID 167169920
(9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 175710455
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
[(10R,14S)-5-amino-4-iodo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamic acid
CID 90313236
13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 167015149
methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]ethanimidate
CID 158948496
(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285612

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O)N[C@H]1CCCCC(=O)Nc2cnn(C(F)F)c2-c2ccnc1c2.
What is the InChIKey of [(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?
The InChIKey is VWILIDCYBMUWNU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17F2N5O3/c17-15(18)23-14-9-5-6-19-11(7-9)10(22-16(25)26)3-1-2-4-13(24)21-12(14)8-20-23/h5-8,10,15,22H,1-4H2,(H,21,24)(H,25,26)/t10-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 365.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146371656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).