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

C31H25N7O3 — CID 171073685

IUPAC1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1c2ccc(-c3ccc4[nH]ncc4c3)cc2Oc2cc(-c3ccc4[nH]ncc4c3)cnc21
InChIInChI=1S/C31H25N7O3/c39-30(18-37-7-9-40-10-8-37)38-27-6-3-21(19-1-4-25-23(11-19)16-33-35-25)13-28(27)41-29-14-22(15-32-31(29)38)20-2-5-26-24(12-20)17-34-36-26/h1-6,11-17H,7-10,18H2,(H,33,35)(H,34,36)
InChIKeyKVXVZLOONYUTNL-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.27
Rot. Bonds4

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

1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone (PubChem CID 171073685) has the molecular formula C31H25N7O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone
PubChem CID171073685
Molecular FormulaC31H25N7O3
Molecular Weight543.59 g/mol
Exact Mass543.20
IUPAC Name1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1c2ccc(-c3ccc4[nH]ncc4c3)cc2Oc2cc(-c3ccc4[nH]ncc4c3)cnc21
InChIInChI=1S/C31H25N7O3/c39-30(18-37-7-9-40-10-8-37)38-27-6-3-21(19-1-4-25-23(11-19)16-33-35-25)13-28(27)41-29-14-22(15-32-31(29)38)20-2-5-26-24(12-20)17-34-36-26/h1-6,11-17H,7-10,18H2,(H,33,35)(H,34,36)
InChIKeyKVXVZLOONYUTNL-UHFFFAOYSA-N
XLogP5.27
TPSA112.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone (CID 171073685) is 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone is O=C(CN1CCOCC1)N1c2ccc(-c3ccc4[nH]ncc4c3)cc2Oc2cc(-c3ccc4[nH]ncc4c3)cnc21.
What is the InChIKey of 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone?
The InChIKey is KVXVZLOONYUTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O3/c39-30(18-37-7-9-40-10-8-37)38-27-6-3-21(19-1-4-25-23(11-19)16-33-35-25)13-28(27)41-29-14-22(15-32-31(29)38)20-2-5-26-24(12-20)17-34-36-26/h1-6,11-17H,7-10,18H2,(H,33,35)(H,34,36).
What are the key properties of 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone?
1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone has a molecular weight of 543.59 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 171073685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).