6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine

C38H36FN7O2 — CID 134274992

IUPAC6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)cc2c1-c1cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc3n1C(c1ccc3c(c1)OCCC3)O2
InChIInChI=1S/C38H36FN7O2/c39-26-15-24(30-20-43-37(45-30)28-6-2-12-41-28)18-34-35(26)32-16-25-14-22(29-19-42-36(44-29)27-5-1-11-40-27)9-10-31(25)46(32)38(48-34)23-8-7-21-4-3-13-47-33(21)17-23/h7-10,14-20,27-28,38,40-41H,1-6,11-13H2,(H,42,44)(H,43,45)/t27-,28-,38?/m0/s1
InChIKeyAVRBJQNPZVINPW-FMNPBKIESA-N
MW641.75 g/mol
LogP7.34
Rot. Bonds5

About 6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine

6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 134274992) has the molecular formula C38H36FN7O2 and a molecular weight of 641.75 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID134274992
Molecular FormulaC38H36FN7O2
Molecular Weight641.75 g/mol
Exact Mass641.29
IUPAC Name6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)cc2c1-c1cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc3n1C(c1ccc3c(c1)OCCC3)O2
InChIInChI=1S/C38H36FN7O2/c39-26-15-24(30-20-43-37(45-30)28-6-2-12-41-28)18-34-35(26)32-16-25-14-22(29-19-42-36(44-29)27-5-1-11-40-27)9-10-31(25)46(32)38(48-34)23-8-7-21-4-3-13-47-33(21)17-23/h7-10,14-20,27-28,38,40-41H,1-6,11-13H2,(H,42,44)(H,43,45)/t27-,28-,38?/m0/s1
InChIKeyAVRBJQNPZVINPW-FMNPBKIESA-N
XLogP7.34
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine (CID 134274992) is 6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine is Fc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)cc2c1-c1cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc3n1C(c1ccc3c(c1)OCCC3)O2.
What is the InChIKey of 6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is AVRBJQNPZVINPW-FMNPBKIESA-N. The full InChI is InChI=1S/C38H36FN7O2/c39-26-15-24(30-20-43-37(45-30)28-6-2-12-41-28)18-34-35(26)32-16-25-14-22(29-19-42-36(44-29)27-5-1-11-40-27)9-10-31(25)46(32)38(48-34)23-8-7-21-4-3-13-47-33(21)17-23/h7-10,14-20,27-28,38,40-41H,1-6,11-13H2,(H,42,44)(H,43,45)/t27-,28-,38?/m0/s1.
What are the key properties of 6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 641.75 g/mol, XLogP of 7.34, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 134274992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).