(3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C21H16N2O — CID 138979737

IUPAC(3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESc1ccc(-c2ccnc(C3=N[C@H]4c5ccccc5C[C@H]4O3)c2)cc1
InChIInChI=1S/C21H16N2O/c1-2-6-14(7-3-1)15-10-11-22-18(12-15)21-23-20-17-9-5-4-8-16(17)13-19(20)24-21/h1-12,19-20H,13H2/t19-,20+/m1/s1
InChIKeyJWGNRMZIEARGHX-UXHICEINSA-N
MW312.37 g/mol
LogP4.19
Rot. Bonds2

About (3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

(3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 138979737) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is (3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID138979737
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name(3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESc1ccc(-c2ccnc(C3=N[C@H]4c5ccccc5C[C@H]4O3)c2)cc1
InChIInChI=1S/C21H16N2O/c1-2-6-14(7-3-1)15-10-11-22-18(12-15)21-23-20-17-9-5-4-8-16(17)13-19(20)24-21/h1-12,19-20H,13H2/t19-,20+/m1/s1
InChIKeyJWGNRMZIEARGHX-UXHICEINSA-N
XLogP4.19
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 170899191
osmium(2+);bis(4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine)
CID 159449942
2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 164678493
(3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 170932678
4-phenyl-2-(3-phenylphenyl)pyridine
CID 58028222
[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]methyl-[[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]methyl]-phenylphosphane
CID 59919118
2,2-bis[(3aS,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile
CID 155905817
2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile
CID 15782541
6-[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide
CID 163458464
N-[2-[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-chloroacetamide
CID 134844812
(3aS,8bR)-2-[3-(3-quinolin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170934757
N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline
CID 170907153

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 138979737) is (3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is c1ccc(-c2ccnc(C3=N[C@H]4c5ccccc5C[C@H]4O3)c2)cc1.
What is the InChIKey of (3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is JWGNRMZIEARGHX-UXHICEINSA-N. The full InChI is InChI=1S/C21H16N2O/c1-2-6-14(7-3-1)15-10-11-22-18(12-15)21-23-20-17-9-5-4-8-16(17)13-19(20)24-21/h1-12,19-20H,13H2/t19-,20+/m1/s1.
What are the key properties of (3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
(3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 312.37 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-2-(4-phenyl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 138979737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).