3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine

C32H29N7O2 — CID 171073415

IUPAC3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine
SMILESc1cc2c(cc1-c1ccc3[nH]ncc3c1)Oc1cc(-c3ccc4[nH]ncc4c3)cnc1N2CCCN1CCOCC1
InChIInChI=1S/C32H29N7O2/c1(8-38-10-12-40-13-11-38)9-39-29-7-4-23(21-2-5-27-25(14-21)19-34-36-27)16-30(29)41-31-17-24(18-33-32(31)39)22-3-6-28-26(15-22)20-35-37-28/h2-7,14-20H,1,8-13H2,(H,34,36)(H,35,37)
InChIKeyUIHMZTZBGFSJIY-UHFFFAOYSA-N
MW543.63 g/mol
LogP6.13
Rot. Bonds6

About 3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine

3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine (PubChem CID 171073415) has the molecular formula C32H29N7O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine.

Molecular Properties

Compound Name3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine
PubChem CID171073415
Molecular FormulaC32H29N7O2
Molecular Weight543.63 g/mol
Exact Mass543.24
IUPAC Name3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine
SMILESc1cc2c(cc1-c1ccc3[nH]ncc3c1)Oc1cc(-c3ccc4[nH]ncc4c3)cnc1N2CCCN1CCOCC1
InChIInChI=1S/C32H29N7O2/c1(8-38-10-12-40-13-11-38)9-39-29-7-4-23(21-2-5-27-25(14-21)19-34-36-27)16-30(29)41-31-17-24(18-33-32(31)39)22-3-6-28-26(15-22)20-35-37-28/h2-7,14-20H,1,8-13H2,(H,34,36)(H,35,37)
InChIKeyUIHMZTZBGFSJIY-UHFFFAOYSA-N
XLogP6.13
TPSA95.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine?
The IUPAC name of 3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine (CID 171073415) is 3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine.
What is the SMILES notation for 3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine?
The canonical SMILES for 3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine is c1cc2c(cc1-c1ccc3[nH]ncc3c1)Oc1cc(-c3ccc4[nH]ncc4c3)cnc1N2CCCN1CCOCC1.
What is the InChIKey of 3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine?
The InChIKey is UIHMZTZBGFSJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O2/c1(8-38-10-12-40-13-11-38)9-39-29-7-4-23(21-2-5-27-25(14-21)19-34-36-27)16-30(29)41-31-17-24(18-33-32(31)39)22-3-6-28-26(15-22)20-35-37-28/h2-7,14-20H,1,8-13H2,(H,34,36)(H,35,37).
What are the key properties of 3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine?
3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine has a molecular weight of 543.63 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine is sourced from PubChem (CID 171073415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).