(1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C21H29F2N5O2 — CID 171907636

IUPAC(1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCc1[nH]cnc1CN1C[C@H]2C[C@@H](C1)[C@H](C(=O)NC1CC(F)(F)C1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C21H29F2N5O2/c1-12-16(25-11-24-12)10-27-8-13-5-14(9-27)19(28-17(13)3-2-4-18(28)29)20(30)26-15-6-21(22,23)7-15/h11,13-15,17,19H,2-10H2,1H3,(H,24,25)(H,26,30)/t13-,14+,17+,19-/m1/s1
InChIKeyIXWBQTKZXPVCJR-MCPREKNCSA-N
MW421.49 g/mol
LogP1.83
Rot. Bonds4

About (1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171907636) has the molecular formula C21H29F2N5O2 and a molecular weight of 421.49 g/mol. Its IUPAC name is (1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171907636
Molecular FormulaC21H29F2N5O2
Molecular Weight421.49 g/mol
Exact Mass421.23
IUPAC Name(1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCc1[nH]cnc1CN1C[C@H]2C[C@@H](C1)[C@H](C(=O)NC1CC(F)(F)C1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C21H29F2N5O2/c1-12-16(25-11-24-12)10-27-8-13-5-14(9-27)19(28-17(13)3-2-4-18(28)29)20(30)26-15-6-21(22,23)7-15/h11,13-15,17,19H,2-10H2,1H3,(H,24,25)(H,26,30)/t13-,14+,17+,19-/m1/s1
InChIKeyIXWBQTKZXPVCJR-MCPREKNCSA-N
XLogP1.83
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171907636) is (1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is Cc1[nH]cnc1CN1C[C@H]2C[C@@H](C1)[C@H](C(=O)NC1CC(F)(F)C1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is IXWBQTKZXPVCJR-MCPREKNCSA-N. The full InChI is InChI=1S/C21H29F2N5O2/c1-12-16(25-11-24-12)10-27-8-13-5-14(9-27)19(28-17(13)3-2-4-18(28)29)20(30)26-15-6-21(22,23)7-15/h11,13-15,17,19H,2-10H2,1H3,(H,24,25)(H,26,30)/t13-,14+,17+,19-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 421.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171907636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).