(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

C21H21F2N5O3 — CID 118285637

IUPAC(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
SMILESC[C@@H]1CCC[C@H](n2ccc(O)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C21H21F2N5O3/c1-12-3-2-4-17(27-8-6-14(29)10-18(27)30)15-9-13(5-7-24-15)19-16(26-20(12)31)11-25-28(19)21(22)23/h5-12,17,21,29H,2-4H2,1H3,(H,26,31)/t12-,17+/m1/s1
InChIKeyPTHASCMBVLTUBP-PXAZEXFGSA-N
MW429.43 g/mol
LogP3.56
Rot. Bonds2

About (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

(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 (PubChem CID 118285637) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118285637
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name(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
SMILESC[C@@H]1CCC[C@H](n2ccc(O)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C21H21F2N5O3/c1-12-3-2-4-17(27-8-6-14(29)10-18(27)30)15-9-13(5-7-24-15)19-16(26-20(12)31)11-25-28(19)21(22)23/h5-12,17,21,29H,2-4H2,1H3,(H,26,31)/t12-,17+/m1/s1
InChIKeyPTHASCMBVLTUBP-PXAZEXFGSA-N
XLogP3.56
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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)-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
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
[(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,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-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 118277514
13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]phenyl]-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 135192314
13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-4-fluorophenyl]-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 135192433
(9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-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 167169947
(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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 126618032
(9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-yl]-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 167038889
13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chloro-4-fluorophenyl]-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 135192508
(9R,13S)-13-[4-(3-fluoro-4-methyl-2-pyridinyl)-6-oxopyrimidin-1-yl]-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 118277183

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCC[C@H](n2ccc(O)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (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?
The InChIKey is PTHASCMBVLTUBP-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-12-3-2-4-17(27-8-6-14(29)10-18(27)30)15-9-13(5-7-24-15)19-16(26-20(12)31)11-25-28(19)21(22)23/h5-12,17,21,29H,2-4H2,1H3,(H,26,31)/t12-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.43 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118285637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).