(1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C25H22N4O2 — CID 175643602

IUPAC(1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1ccc2c(-c3cccc4[nH]ncc34)cccc2c1
InChIInChI=1S/C25H22N4O2/c30-24-12-17-8-9-18(13-26-24)29(17)25(31)16-7-10-19-15(11-16)3-1-4-20(19)21-5-2-6-23-22(21)14-27-28-23/h1-7,10-11,14,17-18H,8-9,12-13H2,(H,26,30)(H,27,28)/t17-,18+/m1/s1
InChIKeyFZNROEXUBYJYCH-MSOLQXFVSA-N
MW410.48 g/mol
LogP3.88
Rot. Bonds2

About (1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 175643602) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID175643602
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name(1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1ccc2c(-c3cccc4[nH]ncc34)cccc2c1
InChIInChI=1S/C25H22N4O2/c30-24-12-17-8-9-18(13-26-24)29(17)25(31)16-7-10-19-15(11-16)3-1-4-20(19)21-5-2-6-23-22(21)14-27-28-23/h1-7,10-11,14,17-18H,8-9,12-13H2,(H,26,30)(H,27,28)/t17-,18+/m1/s1
InChIKeyFZNROEXUBYJYCH-MSOLQXFVSA-N
XLogP3.88
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 175643602) is (1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1ccc2c(-c3cccc4[nH]ncc34)cccc2c1.
What is the InChIKey of (1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is FZNROEXUBYJYCH-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H22N4O2/c30-24-12-17-8-9-18(13-26-24)29(17)25(31)16-7-10-19-15(11-16)3-1-4-20(19)21-5-2-6-23-22(21)14-27-28-23/h1-7,10-11,14,17-18H,8-9,12-13H2,(H,26,30)(H,27,28)/t17-,18+/m1/s1.
What are the key properties of (1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 410.48 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 175643602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).