N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C21H25N3O2 — CID 164629569

IUPACN-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESO=C(N[C@@H]1[C@H]2CCO[C@H]2[C@H]1Cc1ccccc1)c1n[nH]c2c1CCCC2
InChIInChI=1S/C21H25N3O2/c25-21(19-14-8-4-5-9-17(14)23-24-19)22-18-15-10-11-26-20(15)16(18)12-13-6-2-1-3-7-13/h1-3,6-7,15-16,18,20H,4-5,8-12H2,(H,22,25)(H,23,24)/t15-,16+,18-,20-/m1/s1
InChIKeyKDJDBIFHRYXVNE-YNVMFWSZSA-N
MW351.45 g/mol
LogP2.66
Rot. Bonds4

About N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 164629569) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID164629569
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESO=C(N[C@@H]1[C@H]2CCO[C@H]2[C@H]1Cc1ccccc1)c1n[nH]c2c1CCCC2
InChIInChI=1S/C21H25N3O2/c25-21(19-14-8-4-5-9-17(14)23-24-19)22-18-15-10-11-26-20(15)16(18)12-13-6-2-1-3-7-13/h1-3,6-7,15-16,18,20H,4-5,8-12H2,(H,22,25)(H,23,24)/t15-,16+,18-,20-/m1/s1
InChIKeyKDJDBIFHRYXVNE-YNVMFWSZSA-N
XLogP2.66
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 164629569) is N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is O=C(N[C@@H]1[C@H]2CCO[C@H]2[C@H]1Cc1ccccc1)c1n[nH]c2c1CCCC2.
What is the InChIKey of N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is KDJDBIFHRYXVNE-YNVMFWSZSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(19-14-8-4-5-9-17(14)23-24-19)22-18-15-10-11-26-20(15)16(18)12-13-6-2-1-3-7-13/h1-3,6-7,15-16,18,20H,4-5,8-12H2,(H,22,25)(H,23,24)/t15-,16+,18-,20-/m1/s1.
What are the key properties of N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 164629569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).