(1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one

C18H21N3O2 — CID 177449894

IUPAC(1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)OC(=O)/C2=C\Nc1n[nH]c2ccccc12
InChIInChI=1S/C18H21N3O2/c1-17(2)13-8-9-18(17,3)23-16(22)12(13)10-19-15-11-6-4-5-7-14(11)20-21-15/h4-7,10,13H,8-9H2,1-3H3,(H2,19,20,21)/b12-10-/t13-,18-/m1/s1
InChIKeyNHALAFPKUFRJJT-SZHSMQGVSA-N
MW311.38 g/mol
LogP3.61
Rot. Bonds2

About (1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one

(1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one (PubChem CID 177449894) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
PubChem CID177449894
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)OC(=O)/C2=C\Nc1n[nH]c2ccccc12
InChIInChI=1S/C18H21N3O2/c1-17(2)13-8-9-18(17,3)23-16(22)12(13)10-19-15-11-6-4-5-7-14(11)20-21-15/h4-7,10,13H,8-9H2,1-3H3,(H2,19,20,21)/b12-10-/t13-,18-/m1/s1
InChIKeyNHALAFPKUFRJJT-SZHSMQGVSA-N
XLogP3.61
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one (CID 177449894) is (1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one is CC1(C)[C@@H]2CC[C@@]1(C)OC(=O)/C2=C\Nc1n[nH]c2ccccc12.
What is the InChIKey of (1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is NHALAFPKUFRJJT-SZHSMQGVSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-17(2)13-8-9-18(17,3)23-16(22)12(13)10-19-15-11-6-4-5-7-14(11)20-21-15/h4-7,10,13H,8-9H2,1-3H3,(H2,19,20,21)/b12-10-/t13-,18-/m1/s1.
What are the key properties of (1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one?
(1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 311.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 177449894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).