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

C32H29N7O3 — CID 171073737

IUPAC1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-3-morpholin-4-ylpropan-2-ol
SMILESOC(CN1CCOCC1)CN1c2ccc(-c3ccc4[nH]ncc4c3)cc2Oc2cc(-c3ccc4[nH]ncc4c3)cnc21
InChIInChI=1S/C32H29N7O3/c40-26(18-38-7-9-41-10-8-38)19-39-29-6-3-22(20-1-4-27-24(11-20)16-34-36-27)13-30(29)42-31-14-23(15-33-32(31)39)21-2-5-28-25(12-21)17-35-37-28/h1-6,11-17,26,40H,7-10,18-19H2,(H,34,36)(H,35,37)
InChIKeyFRSYPPBLGWSKKY-UHFFFAOYSA-N
MW559.63 g/mol
LogP5.11
Rot. Bonds6

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

1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-3-morpholin-4-ylpropan-2-ol (PubChem CID 171073737) has the molecular formula C32H29N7O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-3-morpholin-4-ylpropan-2-ol
PubChem CID171073737
Molecular FormulaC32H29N7O3
Molecular Weight559.63 g/mol
Exact Mass559.23
IUPAC Name1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-3-morpholin-4-ylpropan-2-ol
SMILESOC(CN1CCOCC1)CN1c2ccc(-c3ccc4[nH]ncc4c3)cc2Oc2cc(-c3ccc4[nH]ncc4c3)cnc21
InChIInChI=1S/C32H29N7O3/c40-26(18-38-7-9-41-10-8-38)19-39-29-6-3-22(20-1-4-27-24(11-20)16-34-36-27)13-30(29)42-31-14-23(15-33-32(31)39)21-2-5-28-25(12-21)17-35-37-28/h1-6,11-17,26,40H,7-10,18-19H2,(H,34,36)(H,35,37)
InChIKeyFRSYPPBLGWSKKY-UHFFFAOYSA-N
XLogP5.11
TPSA115.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-3-morpholin-4-ylpropan-2-ol (CID 171073737) is 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-3-morpholin-4-ylpropan-2-ol is OC(CN1CCOCC1)CN1c2ccc(-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]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is FRSYPPBLGWSKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O3/c40-26(18-38-7-9-41-10-8-38)19-39-29-6-3-22(20-1-4-27-24(11-20)16-34-36-27)13-30(29)42-31-14-23(15-33-32(31)39)21-2-5-28-25(12-21)17-35-37-28/h1-6,11-17,26,40H,7-10,18-19H2,(H,34,36)(H,35,37).
What are the key properties of 1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-3-morpholin-4-ylpropan-2-ol?
1-[3,7-bis(1H-indazol-5-yl)pyrido[3,2-b][1,4]benzoxazin-10-yl]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 559.63 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 171073737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).