(1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C22H22FN5O3 — CID 175643002

IUPAC(1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCc1cc(CNC(=O)c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(c3ccncc3F)C2)no1
InChIInChI=1S/C22H22FN5O3/c1-13-6-16(26-31-13)8-25-21(29)17-2-3-19-15-7-14(11-28(19)22(17)30)10-27(12-15)20-4-5-24-9-18(20)23/h2-6,9,14-15H,7-8,10-12H2,1H3,(H,25,29)/t14-,15+/m0/s1
InChIKeyHXAGUSLUUHSQDX-LSDHHAIUSA-N
MW423.45 g/mol
LogP2.23
Rot. Bonds4

About (1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 175643002) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is (1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID175643002
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name(1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCc1cc(CNC(=O)c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(c3ccncc3F)C2)no1
InChIInChI=1S/C22H22FN5O3/c1-13-6-16(26-31-13)8-25-21(29)17-2-3-19-15-7-14(11-28(19)22(17)30)10-27(12-15)20-4-5-24-9-18(20)23/h2-6,9,14-15H,7-8,10-12H2,1H3,(H,25,29)/t14-,15+/m0/s1
InChIKeyHXAGUSLUUHSQDX-LSDHHAIUSA-N
XLogP2.23
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,9S)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175641951
(1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175645768
(1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670145
(1R,9S)-11-(2,5-dimethyl-1,2,4-triazol-3-yl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175645407
(1R,9S)-6-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172911258
2,5-dichloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 47728420
2-amino-4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 63110385
(1R,9S)-N-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670481
(1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172669857
(1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175644990
5-fluoro-2-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 79524592
2-hydroxy-4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 47398917

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 175643002) is (1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is Cc1cc(CNC(=O)c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(c3ccncc3F)C2)no1.
What is the InChIKey of (1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is HXAGUSLUUHSQDX-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-13-6-16(26-31-13)8-25-21(29)17-2-3-19-15-7-14(11-28(19)22(17)30)10-27(12-15)20-4-5-24-9-18(20)23/h2-6,9,14-15H,7-8,10-12H2,1H3,(H,25,29)/t14-,15+/m0/s1.
What are the key properties of (1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 175643002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).