(1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H28FN5O2 — CID 172656267

IUPAC(1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1[nH]cnc1CN1C[C@@H]2C[C@H](C1)c1ccc(C(=O)N3CCC(F)CC3)c(=O)n1C2
InChIInChI=1S/C22H28FN5O2/c1-14-19(25-13-24-14)12-26-9-15-8-16(11-26)20-3-2-18(22(30)28(20)10-15)21(29)27-6-4-17(23)5-7-27/h2-3,13,15-17H,4-12H2,1H3,(H,24,25)/t15-,16+/m0/s1
InChIKeyHIEJJEWJBGUTCS-JKSUJKDBSA-N
MW413.50 g/mol
LogP2.07
Rot. Bonds3

About (1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172656267) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is (1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172656267
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name(1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1[nH]cnc1CN1C[C@@H]2C[C@H](C1)c1ccc(C(=O)N3CCC(F)CC3)c(=O)n1C2
InChIInChI=1S/C22H28FN5O2/c1-14-19(25-13-24-14)12-26-9-15-8-16(11-26)20-3-2-18(22(30)28(20)10-15)21(29)27-6-4-17(23)5-7-27/h2-3,13,15-17H,4-12H2,1H3,(H,24,25)/t15-,16+/m0/s1
InChIKeyHIEJJEWJBGUTCS-JKSUJKDBSA-N
XLogP2.07
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172656267) is (1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1[nH]cnc1CN1C[C@@H]2C[C@H](C1)c1ccc(C(=O)N3CCC(F)CC3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HIEJJEWJBGUTCS-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-14-19(25-13-24-14)12-26-9-15-8-16(11-26)20-3-2-18(22(30)28(20)10-15)21(29)27-6-4-17(23)5-7-27/h2-3,13,15-17H,4-12H2,1H3,(H,24,25)/t15-,16+/m0/s1.
What are the key properties of (1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 413.50 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(4-fluoropiperidine-1-carbonyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172656267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).