7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine

C27H33N5O2 — CID 126651489

IUPAC7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
SMILESCc1cc(-c2ccc3c(c2)OCc2nc(CN4CCOCC4)cn2-3)ccc1N1CCN(C)CC1
InChIInChI=1S/C27H33N5O2/c1-20-15-21(3-5-24(20)31-9-7-29(2)8-10-31)22-4-6-25-26(16-22)34-19-27-28-23(18-32(25)27)17-30-11-13-33-14-12-30/h3-6,15-16,18H,7-14,17,19H2,1-2H3
InChIKeyXIMFLXDVJHIPPS-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.32
Rot. Bonds4

About 7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine

7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine (PubChem CID 126651489) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
PubChem CID126651489
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
SMILESCc1cc(-c2ccc3c(c2)OCc2nc(CN4CCOCC4)cn2-3)ccc1N1CCN(C)CC1
InChIInChI=1S/C27H33N5O2/c1-20-15-21(3-5-24(20)31-9-7-29(2)8-10-31)22-4-6-25-26(16-22)34-19-27-28-23(18-32(25)27)17-30-11-13-33-14-12-30/h3-6,15-16,18H,7-14,17,19H2,1-2H3
InChIKeyXIMFLXDVJHIPPS-UHFFFAOYSA-N
XLogP3.32
TPSA46.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126678759
tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate
CID 126680327
4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 126680355
tert-butyl 4-[2-methyl-4-[2-(2-morpholin-4-ylethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate
CID 126680537
7-bromo-2-[(4-methylpiperazin-1-yl)methyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126679808
7-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651046
2-(morpholin-4-ylmethyl)-7-[4-[(1-propan-2-ylazetidin-3-yl)methyl]phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 145268987
2-(morpholin-4-ylmethyl)-7-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126679806
2-(morpholin-4-ylmethyl)-7-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 145269000
2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 126679857
8-methyl-2-(2-morpholin-4-ylethyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651399
1-methyl-2-(morpholin-4-ylmethyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126679861

Frequently Asked Questions

What is the IUPAC name of 7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine?
The IUPAC name of 7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine (CID 126651489) is 7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine.
What is the SMILES notation for 7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine?
The canonical SMILES for 7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine is Cc1cc(-c2ccc3c(c2)OCc2nc(CN4CCOCC4)cn2-3)ccc1N1CCN(C)CC1.
What is the InChIKey of 7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine?
The InChIKey is XIMFLXDVJHIPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-20-15-21(3-5-24(20)31-9-7-29(2)8-10-31)22-4-6-25-26(16-22)34-19-27-28-23(18-32(25)27)17-30-11-13-33-14-12-30/h3-6,15-16,18H,7-14,17,19H2,1-2H3.
What are the key properties of 7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine?
7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine has a molecular weight of 459.59 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine is sourced from PubChem (CID 126651489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).