1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine

C45H52F4N4O5 — CID 159788404

IUPAC1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine
SMILESC1COCCN1.CCNCC1=C(c2ccc(F)cc2)c2cc(OC)ccc2OC1.CN1CCN(CC2=C(c3ccc(F)cc3)c3cc(OC(F)F)ccc3OC2)CC1
InChIInChI=1S/C22H23F3N2O2.C19H20FNO2.C4H9NO/c1-26-8-10-27(11-9-26)13-16-14-28-20-7-6-18(29-22(24)25)12-19(20)21(16)15-2-4-17(23)5-3-15;1-3-21-11-14-12-23-18-9-8-16(22-2)10-17(18)19(14)13-4-6-15(20)7-5-13;1-3-6-4-2-5-1/h2-7,12,22H,8-11,13-14H2,1H3;4-10,21H,3,11-12H2,1-2H3;5H,1-4H2
InChIKeyNIGCDVUYRDOIDM-UHFFFAOYSA-N
MW804.93 g/mol
LogP7.11
Rot. Bonds10

About 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine

1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine (PubChem CID 159788404) has the molecular formula C45H52F4N4O5 and a molecular weight of 804.93 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine
PubChem CID159788404
Molecular FormulaC45H52F4N4O5
Molecular Weight804.93 g/mol
Exact Mass804.39
IUPAC Name1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine
SMILESC1COCCN1.CCNCC1=C(c2ccc(F)cc2)c2cc(OC)ccc2OC1.CN1CCN(CC2=C(c3ccc(F)cc3)c3cc(OC(F)F)ccc3OC2)CC1
InChIInChI=1S/C22H23F3N2O2.C19H20FNO2.C4H9NO/c1-26-8-10-27(11-9-26)13-16-14-28-20-7-6-18(29-22(24)25)12-19(20)21(16)15-2-4-17(23)5-3-15;1-3-21-11-14-12-23-18-9-8-16(22-2)10-17(18)19(14)13-4-6-15(20)7-5-13;1-3-6-4-2-5-1/h2-7,12,22H,8-11,13-14H2,1H3;4-10,21H,3,11-12H2,1-2H3;5H,1-4H2
InChIKeyNIGCDVUYRDOIDM-UHFFFAOYSA-N
XLogP7.11
TPSA76.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.93
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine?
The IUPAC name of 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine (CID 159788404) is 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine.
What is the SMILES notation for 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine?
The canonical SMILES for 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine is C1COCCN1.CCNCC1=C(c2ccc(F)cc2)c2cc(OC)ccc2OC1.CN1CCN(CC2=C(c3ccc(F)cc3)c3cc(OC(F)F)ccc3OC2)CC1.
What is the InChIKey of 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine?
The InChIKey is NIGCDVUYRDOIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2.C19H20FNO2.C4H9NO/c1-26-8-10-27(11-9-26)13-16-14-28-20-7-6-18(29-22(24)25)12-19(20)21(16)15-2-4-17(23)5-3-15;1-3-21-11-14-12-23-18-9-8-16(22-2)10-17(18)19(14)13-4-6-15(20)7-5-13;1-3-6-4-2-5-1/h2-7,12,22H,8-11,13-14H2,1H3;4-10,21H,3,11-12H2,1-2H3;5H,1-4H2.
What are the key properties of 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine?
1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine has a molecular weight of 804.93 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-4-methylpiperazine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;morpholine is sourced from PubChem (CID 159788404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).