4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C32H34FN7O2 — CID 137245644

IUPAC4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c3c([nH]c2cc1-c1c(C)noc1C)NC(CCN1CCN(C)CC1)N=C3c1ccnc2ccc(F)cc12
InChIInChI=1S/C32H34FN7O2/c1-18-29(19(2)42-38-18)24-16-26-23(17-27(24)41-4)30-31(21-7-9-34-25-6-5-20(33)15-22(21)25)36-28(37-32(30)35-26)8-10-40-13-11-39(3)12-14-40/h5-7,9,15-17,28,35,37H,8,10-14H2,1-4H3
InChIKeyNYLZARXRQGSPGO-UHFFFAOYSA-N
MW567.67 g/mol
LogP5.36
Rot. Bonds6

About 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 137245644) has the molecular formula C32H34FN7O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID137245644
Molecular FormulaC32H34FN7O2
Molecular Weight567.67 g/mol
Exact Mass567.28
IUPAC Name4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c3c([nH]c2cc1-c1c(C)noc1C)NC(CCN1CCN(C)CC1)N=C3c1ccnc2ccc(F)cc12
InChIInChI=1S/C32H34FN7O2/c1-18-29(19(2)42-38-18)24-16-26-23(17-27(24)41-4)30-31(21-7-9-34-25-6-5-20(33)15-22(21)25)36-28(37-32(30)35-26)8-10-40-13-11-39(3)12-14-40/h5-7,9,15-17,28,35,37H,8,10-14H2,1-4H3
InChIKeyNYLZARXRQGSPGO-UHFFFAOYSA-N
XLogP5.36
TPSA94.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 137245644) is 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c3c([nH]c2cc1-c1c(C)noc1C)NC(CCN1CCN(C)CC1)N=C3c1ccnc2ccc(F)cc12.
What is the InChIKey of 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is NYLZARXRQGSPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-18-29(19(2)42-38-18)24-16-26-23(17-27(24)41-4)30-31(21-7-9-34-25-6-5-20(33)15-22(21)25)36-28(37-32(30)35-26)8-10-40-13-11-39(3)12-14-40/h5-7,9,15-17,28,35,37H,8,10-14H2,1-4H3.
What are the key properties of 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 567.67 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 137245644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).