10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile

C42H30FN7O — CID 129102873

IUPAC10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile
SMILESCC1(C)c2ccccc2N(c2cnc3c(c2)c2nc(F)c(C#N)nc2c2ccc(N4C5=C(C=CCC5)Oc5ccccc54)nc23)C2C=CC=CC21
InChIInChI=1S/C42H30FN7O/c1-42(2)27-11-3-5-13-30(27)49(31-14-6-4-12-28(31)42)24-21-26-37(45-23-24)38-25(39-40(26)48-41(43)29(22-44)46-39)19-20-36(47-38)50-32-15-7-9-17-34(32)51-35-18-10-8-16-33(35)50/h3-7,9-15,17-21,23,27,30H,8,16H2,1-2H3
InChIKeyCOYRTZRVCPKASC-UHFFFAOYSA-N
MW667.75 g/mol
LogP9.37
Rot. Bonds2

About 10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile

10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile (PubChem CID 129102873) has the molecular formula C42H30FN7O and a molecular weight of 667.75 g/mol. Its IUPAC name is 10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile.

Molecular Properties

Compound Name10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile
PubChem CID129102873
Molecular FormulaC42H30FN7O
Molecular Weight667.75 g/mol
Exact Mass667.25
IUPAC Name10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile
SMILESCC1(C)c2ccccc2N(c2cnc3c(c2)c2nc(F)c(C#N)nc2c2ccc(N4C5=C(C=CCC5)Oc5ccccc54)nc23)C2C=CC=CC21
InChIInChI=1S/C42H30FN7O/c1-42(2)27-11-3-5-13-30(27)49(31-14-6-4-12-28(31)42)24-21-26-37(45-23-24)38-25(39-40(26)48-41(43)29(22-44)46-39)19-20-36(47-38)50-32-15-7-9-17-34(32)51-35-18-10-8-16-33(35)50/h3-7,9-15,17-21,23,27,30H,8,16H2,1-2H3
InChIKeyCOYRTZRVCPKASC-UHFFFAOYSA-N
XLogP9.37
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.75
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile?
The IUPAC name of 10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile (CID 129102873) is 10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile.
What is the SMILES notation for 10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile?
The canonical SMILES for 10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile is CC1(C)c2ccccc2N(c2cnc3c(c2)c2nc(F)c(C#N)nc2c2ccc(N4C5=C(C=CCC5)Oc5ccccc54)nc23)C2C=CC=CC21.
What is the InChIKey of 10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile?
The InChIKey is COYRTZRVCPKASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30FN7O/c1-42(2)27-11-3-5-13-30(27)49(31-14-6-4-12-28(31)42)24-21-26-37(45-23-24)38-25(39-40(26)48-41(43)29(22-44)46-39)19-20-36(47-38)50-32-15-7-9-17-34(32)51-35-18-10-8-16-33(35)50/h3-7,9-15,17-21,23,27,30H,8,16H2,1-2H3.
What are the key properties of 10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile?
10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile has a molecular weight of 667.75 g/mol, XLogP of 9.37, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,2-dihydrophenoxazin-10-yl)-6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoropyrazino[2,3-f][1,10]phenanthroline-2-carbonitrile is sourced from PubChem (CID 129102873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).