(1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C19H20F2N4O2 — CID 136582530

IUPAC(1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCC(NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1c(F)cncc1F
InChIInChI=1S/C19H20F2N4O2/c1-11(18-14(20)6-22-7-15(18)21)23-19(27)24-8-12-5-13(10-24)16-3-2-4-17(26)25(16)9-12/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,23,27)/t11?,12-,13+/m0/s1
InChIKeySTLCPXUBVZCLGG-LWNNLKQOSA-N
MW374.39 g/mol
LogP2.41
Rot. Bonds2

About (1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 136582530) has the molecular formula C19H20F2N4O2 and a molecular weight of 374.39 g/mol. Its IUPAC name is (1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID136582530
Molecular FormulaC19H20F2N4O2
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name(1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCC(NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1c(F)cncc1F
InChIInChI=1S/C19H20F2N4O2/c1-11(18-14(20)6-22-7-15(18)21)23-19(27)24-8-12-5-13(10-24)16-3-2-4-17(26)25(16)9-12/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,23,27)/t11?,12-,13+/m0/s1
InChIKeySTLCPXUBVZCLGG-LWNNLKQOSA-N
XLogP2.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
methyl (2S)-3-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]butanoate
CID 171153007
(2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid
CID 53214412
(1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163075416
N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 5193982
(1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 50903993
(1S,9R)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 1347102
methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate
CID 3749359
(2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid
CID 98894268
N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3226880
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 136582530) is (1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CC(NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1c(F)cncc1F.
What is the InChIKey of (1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is STLCPXUBVZCLGG-LWNNLKQOSA-N. The full InChI is InChI=1S/C19H20F2N4O2/c1-11(18-14(20)6-22-7-15(18)21)23-19(27)24-8-12-5-13(10-24)16-3-2-4-17(26)25(16)9-12/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,23,27)/t11?,12-,13+/m0/s1.
What are the key properties of (1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 374.39 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 136582530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).