(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

C26H26FN7O2 — CID 118277183

IUPAC(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
SMILESCc1ccnc(-c2cc(=O)n([C@H]3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4ccnc3c4)cn2)c1F
InChIInChI=1S/C26H26FN7O2/c1-15-7-9-29-24(23(15)27)19-12-22(35)34(14-30-19)21-6-4-5-16(2)26(36)32-20-13-31-33(3)25(20)17-8-10-28-18(21)11-17/h7-14,16,21H,4-6H2,1-3H3,(H,32,36)/t16-,21+/m1/s1
InChIKeyVQRVTCSNAPFHEF-IERDGZPVSA-N
MW487.54 g/mol
LogP3.90
Rot. Bonds2

About (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

(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 (PubChem CID 118277183) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118277183
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name(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
SMILESCc1ccnc(-c2cc(=O)n([C@H]3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4ccnc3c4)cn2)c1F
InChIInChI=1S/C26H26FN7O2/c1-15-7-9-29-24(23(15)27)19-12-22(35)34(14-30-19)21-6-4-5-16(2)26(36)32-20-13-31-33(3)25(20)17-8-10-28-18(21)11-17/h7-14,16,21H,4-6H2,1-3H3,(H,32,36)/t16-,21+/m1/s1
InChIKeyVQRVTCSNAPFHEF-IERDGZPVSA-N
XLogP3.90
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccnc(-c2cc(=O)n([C@H]3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4ccnc3c4)cn2)c1F.
What is the InChIKey of (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?
The InChIKey is VQRVTCSNAPFHEF-IERDGZPVSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-15-7-9-29-24(23(15)27)19-12-22(35)34(14-30-19)21-6-4-5-16(2)26(36)32-20-13-31-33(3)25(20)17-8-10-28-18(21)11-17/h7-14,16,21H,4-6H2,1-3H3,(H,32,36)/t16-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.54 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118277183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).