6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine

C42H43ClFIN6O4 — CID 165405760

About 6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine

6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine (PubChem CID 165405760) has the molecular formula C42H43ClFIN6O4 and a molecular weight of 877.20 g/mol. Its IUPAC name is 6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine
• PubChem CID: 165405760
• Molecular Formula: C42H43ClFIN6O4
• Molecular Weight: 877.20 g/mol
• Exact Mass: 876.21
• IUPAC Name: 6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine
• SMILES: C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)cc(C)c5I)c(F)c4n2)OCCN3C)C1
• InChI: InChI=1S/C42H43ClFIN6O4/c1-25-20-42(15-6-16-51(42)21-25)24-55-41-47-37-33-39(54-18-17-49(3)40(33)48-41)34(43)32(35(37)44)38-36(45)26(2)19-31(46-38)50(22-27-7-11-29(52-4)12-8-27)23-28-9-13-30(53-5)14-10-28/h7-14,19H,1,6,15-18,20-24H2,2-5H3/t42-/m0/s1
• InChIKey: JAFUMUXAXMLGOP-WBCKFURZSA-N
• XLogP: 8.62
• TPSA: 85.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.20
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine?

The IUPAC name of 6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine (CID 165405760) is 6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine.

What is the SMILES notation for 6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine?

The canonical SMILES for 6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine is C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)cc(C)c5I)c(F)c4n2)OCCN3C)C1.

What is the InChIKey of 6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine?

The InChIKey is JAFUMUXAXMLGOP-WBCKFURZSA-N. The full InChI is InChI=1S/C42H43ClFIN6O4/c1-25-20-42(15-6-16-51(42)21-25)24-55-41-47-37-33-39(54-18-17-49(3)40(33)48-41)34(43)32(35(37)44)38-36(45)26(2)19-31(46-38)50(22-27-7-11-29(52-4)12-8-27)23-28-9-13-30(53-5)14-10-28/h7-14,19H,1,6,15-18,20-24H2,2-5H3/t42-/m0/s1.

What are the key properties of 6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine?

6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine has a molecular weight of 877.20 g/mol, XLogP of 8.62, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-chloro-6-fluoro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 165405760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).