4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol

C30H26F2N2O2 — CID 22633281

IUPAC4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol
SMILESCOc1cc(C2Nc3ccc(CN)cc3C3c4ccccc4CC23)c(-c2c(F)cccc2F)cc1O
InChIInChI=1S/C30H26F2N2O2/c1-36-27-14-20(19(13-26(27)35)29-23(31)7-4-8-24(29)32)30-22-12-17-5-2-3-6-18(17)28(22)21-11-16(15-33)9-10-25(21)34-30/h2-11,13-14,22,28,30,34-35H,12,15,33H2,1H3
InChIKeyWCNNFVWDNMFWBA-UHFFFAOYSA-N
MW484.55 g/mol
LogP6.28
Rot. Bonds4

About 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol

4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol (PubChem CID 22633281) has the molecular formula C30H26F2N2O2 and a molecular weight of 484.55 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol
PubChem CID22633281
Molecular FormulaC30H26F2N2O2
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol
SMILESCOc1cc(C2Nc3ccc(CN)cc3C3c4ccccc4CC23)c(-c2c(F)cccc2F)cc1O
InChIInChI=1S/C30H26F2N2O2/c1-36-27-14-20(19(13-26(27)35)29-23(31)7-4-8-24(29)32)30-22-12-17-5-2-3-6-18(17)28(22)21-11-16(15-33)9-10-25(21)34-30/h2-11,13-14,22,28,30,34-35H,12,15,33H2,1H3
InChIKeyWCNNFVWDNMFWBA-UHFFFAOYSA-N
XLogP6.28
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol?
The IUPAC name of 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol (CID 22633281) is 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol.
What is the SMILES notation for 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol?
The canonical SMILES for 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol is COc1cc(C2Nc3ccc(CN)cc3C3c4ccccc4CC23)c(-c2c(F)cccc2F)cc1O.
What is the InChIKey of 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol?
The InChIKey is WCNNFVWDNMFWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O2/c1-36-27-14-20(19(13-26(27)35)29-23(31)7-4-8-24(29)32)30-22-12-17-5-2-3-6-18(17)28(22)21-11-16(15-33)9-10-25(21)34-30/h2-11,13-14,22,28,30,34-35H,12,15,33H2,1H3.
What are the key properties of 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol?
4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol has a molecular weight of 484.55 g/mol, XLogP of 6.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol is sourced from PubChem (CID 22633281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).