1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine

C32H31FN2 — CID 174566224

IUPAC1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(C2CCc3c(ccc4c3CCc3cc(F)ccc3-4)C2C2=CC=CCC=N2)cc1
InChIInChI=1S/C32H31FN2/c1-34-20-21-6-8-22(9-7-21)26-14-15-29-28-12-10-23-19-24(33)11-13-25(23)27(28)16-17-30(29)32(26)31-5-3-2-4-18-35-31/h2-3,5-9,11,13,16-19,26,32,34H,4,10,12,14-15,20H2,1H3
InChIKeyLWBGGWDRMRAVGC-UHFFFAOYSA-N
MW462.61 g/mol
LogP7.04
Rot. Bonds4

About 1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine

1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine (PubChem CID 174566224) has the molecular formula C32H31FN2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine
PubChem CID174566224
Molecular FormulaC32H31FN2
Molecular Weight462.61 g/mol
Exact Mass462.25
IUPAC Name1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(C2CCc3c(ccc4c3CCc3cc(F)ccc3-4)C2C2=CC=CCC=N2)cc1
InChIInChI=1S/C32H31FN2/c1-34-20-21-6-8-22(9-7-21)26-14-15-29-28-12-10-23-19-24(33)11-13-25(23)27(28)16-17-30(29)32(26)31-5-3-2-4-18-35-31/h2-3,5-9,11,13,16-19,26,32,34H,4,10,12,14-15,20H2,1H3
InChIKeyLWBGGWDRMRAVGC-UHFFFAOYSA-N
XLogP7.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine (CID 174566224) is 1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine is CNCc1ccc(C2CCc3c(ccc4c3CCc3cc(F)ccc3-4)C2C2=CC=CCC=N2)cc1.
What is the InChIKey of 1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine?
The InChIKey is LWBGGWDRMRAVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2/c1-34-20-21-6-8-22(9-7-21)26-14-15-29-28-12-10-23-19-24(33)11-13-25(23)27(28)16-17-30(29)32(26)31-5-3-2-4-18-35-31/h2-3,5-9,11,13,16-19,26,32,34H,4,10,12,14-15,20H2,1H3.
What are the key properties of 1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine?
1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine has a molecular weight of 462.61 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 174566224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).