(6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine

C27H19N5O — CID 130324372

IUPAC(6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
SMILESc1ccc([C@@H]2Oc3cc(-c4cnc[nH]4)ccc3-c3cc4cc(-c5cnc[nH]5)ccc4n32)cc1
InChIInChI=1S/C27H19N5O/c1-2-4-17(5-3-1)27-32-24-9-7-18(22-13-28-15-30-22)10-20(24)11-25(32)21-8-6-19(12-26(21)33-27)23-14-29-16-31-23/h1-16,27H,(H,28,30)(H,29,31)/t27-/m0/s1
InChIKeyPYQJHOHLFCCLOJ-MHZLTWQESA-N
MW429.48 g/mol
LogP6.03
Rot. Bonds3

About (6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine

(6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 130324372) has the molecular formula C27H19N5O and a molecular weight of 429.48 g/mol. Its IUPAC name is (6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name(6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID130324372
Molecular FormulaC27H19N5O
Molecular Weight429.48 g/mol
Exact Mass429.16
IUPAC Name(6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
SMILESc1ccc([C@@H]2Oc3cc(-c4cnc[nH]4)ccc3-c3cc4cc(-c5cnc[nH]5)ccc4n32)cc1
InChIInChI=1S/C27H19N5O/c1-2-4-17(5-3-1)27-32-24-9-7-18(22-13-28-15-30-22)10-20(24)11-25(32)21-8-6-19(12-26(21)33-27)23-14-29-16-31-23/h1-16,27H,(H,28,30)(H,29,31)/t27-/m0/s1
InChIKeyPYQJHOHLFCCLOJ-MHZLTWQESA-N
XLogP6.03
TPSA71.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of (6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine (CID 130324372) is (6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for (6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for (6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine is c1ccc([C@@H]2Oc3cc(-c4cnc[nH]4)ccc3-c3cc4cc(-c5cnc[nH]5)ccc4n32)cc1.
What is the InChIKey of (6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is PYQJHOHLFCCLOJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H19N5O/c1-2-4-17(5-3-1)27-32-24-9-7-18(22-13-28-15-30-22)10-20(24)11-25(32)21-8-6-19(12-26(21)33-27)23-14-29-16-31-23/h1-16,27H,(H,28,30)(H,29,31)/t27-/m0/s1.
What are the key properties of (6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine?
(6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 429.48 g/mol, XLogP of 6.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 130324372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).