5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile

C21H15F2N5O3 — CID 23599094

IUPAC5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4cc(F)cc(F)c4)N3C2=O)cnc1C#N
InChIInChI=1S/C21H15F2N5O3/c1-10-2-14(8-25-16(10)7-24)28-20(30)18-17-6-15(27(18)21(28)31)9-26(17)19(29)11-3-12(22)5-13(23)4-11/h2-5,8,15,17-18H,6,9H2,1H3/t15-,17-,18-/m0/s1
InChIKeyQDYWOGMQHYQLFH-SZMVWBNQSA-N
MW423.38 g/mol
LogP1.97
Rot. Bonds2

About 5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile

5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 23599094) has the molecular formula C21H15F2N5O3 and a molecular weight of 423.38 g/mol. Its IUPAC name is 5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
PubChem CID23599094
Molecular FormulaC21H15F2N5O3
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Name5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4cc(F)cc(F)c4)N3C2=O)cnc1C#N
InChIInChI=1S/C21H15F2N5O3/c1-10-2-14(8-25-16(10)7-24)28-20(30)18-17-6-15(27(18)21(28)31)9-26(17)19(29)11-3-12(22)5-13(23)4-11/h2-5,8,15,17-18H,6,9H2,1H3/t15-,17-,18-/m0/s1
InChIKeyQDYWOGMQHYQLFH-SZMVWBNQSA-N
XLogP1.97
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile (CID 23599094) is 5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4cc(F)cc(F)c4)N3C2=O)cnc1C#N.
What is the InChIKey of 5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is QDYWOGMQHYQLFH-SZMVWBNQSA-N. The full InChI is InChI=1S/C21H15F2N5O3/c1-10-2-14(8-25-16(10)7-24)28-20(30)18-17-6-15(27(18)21(28)31)9-26(17)19(29)11-3-12(22)5-13(23)4-11/h2-5,8,15,17-18H,6,9H2,1H3/t15-,17-,18-/m0/s1.
What are the key properties of 5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 423.38 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 23599094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).