6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine

C28H24Cl2N4O2 — CID 165410500

IUPAC6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine
SMILESNCC1Cc2nccc(NCC3Cc4ncccc4Oc4ccc(Cl)cc43)c2Oc2ccc(Cl)cc21
InChIInChI=1S/C28H24Cl2N4O2/c29-18-4-6-26-20(12-18)16(14-31)10-24-28(36-26)22(7-9-33-24)34-15-17-11-23-27(2-1-8-32-23)35-25-5-3-19(30)13-21(17)25/h1-9,12-13,16-17H,10-11,14-15,31H2,(H,33,34)
InChIKeyXFTVGRNHJRKWSB-UHFFFAOYSA-N
MW519.43 g/mol
LogP6.72
Rot. Bonds4

About 6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine

6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine (PubChem CID 165410500) has the molecular formula C28H24Cl2N4O2 and a molecular weight of 519.43 g/mol. Its IUPAC name is 6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine.

Molecular Properties

Compound Name6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine
PubChem CID165410500
Molecular FormulaC28H24Cl2N4O2
Molecular Weight519.43 g/mol
Exact Mass518.13
IUPAC Name6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine
SMILESNCC1Cc2nccc(NCC3Cc4ncccc4Oc4ccc(Cl)cc43)c2Oc2ccc(Cl)cc21
InChIInChI=1S/C28H24Cl2N4O2/c29-18-4-6-26-20(12-18)16(14-31)10-24-28(36-26)22(7-9-33-24)34-15-17-11-23-27(2-1-8-32-23)35-25-5-3-19(30)13-21(17)25/h1-9,12-13,16-17H,10-11,14-15,31H2,(H,33,34)
InChIKeyXFTVGRNHJRKWSB-UHFFFAOYSA-N
XLogP6.72
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine?
The IUPAC name of 6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine (CID 165410500) is 6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine.
What is the SMILES notation for 6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine?
The canonical SMILES for 6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine is NCC1Cc2nccc(NCC3Cc4ncccc4Oc4ccc(Cl)cc43)c2Oc2ccc(Cl)cc21.
What is the InChIKey of 6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine?
The InChIKey is XFTVGRNHJRKWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4O2/c29-18-4-6-26-20(12-18)16(14-31)10-24-28(36-26)22(7-9-33-24)34-15-17-11-23-27(2-1-8-32-23)35-25-5-3-19(30)13-21(17)25/h1-9,12-13,16-17H,10-11,14-15,31H2,(H,33,34).
What are the key properties of 6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine?
6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine has a molecular weight of 519.43 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-8-chloro-N-[(8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl)methyl]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-1-amine is sourced from PubChem (CID 165410500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).