6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C64H64ClF5N8O7 — CID 174189655

IUPAC6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(F)c4c5c(c3Cl)NCN=C5C(C(C)c3cc(F)cnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)N=C(OC[C@@H]3CC[C@H]5COCCN53)O4)n2)cc1
InChIInChI=1S/C64H64ClF5N8O7/c1-37-27-51(76(30-39-7-17-46(79-3)18-8-39)31-40-9-19-47(80-4)20-10-40)74-58(54(37)64(68,69)70)52-55(65)59-53-60(73-36-72-59)57(75-63(85-61(53)56(52)67)84-35-45-16-15-44-34-83-26-25-78(44)45)38(2)50-28-43(66)29-71-62(50)77(32-41-11-21-48(81-5)22-12-41)33-42-13-23-49(82-6)24-14-42/h7-14,17-24,27-29,38,44-45,57,72H,15-16,25-26,30-36H2,1-6H3/t38?,44-,45-,57?/m0/s1
InChIKeyMHOJTXUADLBRCN-GUCCHIRLSA-N
MW1187.71 g/mol
LogP12.82
Rot. Bonds19

About 6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 174189655) has the molecular formula C64H64ClF5N8O7 and a molecular weight of 1187.71 g/mol. Its IUPAC name is 6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID174189655
Molecular FormulaC64H64ClF5N8O7
Molecular Weight1187.71 g/mol
Exact Mass1186.45
IUPAC Name6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(F)c4c5c(c3Cl)NCN=C5C(C(C)c3cc(F)cnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)N=C(OC[C@@H]3CC[C@H]5COCCN53)O4)n2)cc1
InChIInChI=1S/C64H64ClF5N8O7/c1-37-27-51(76(30-39-7-17-46(79-3)18-8-39)31-40-9-19-47(80-4)20-10-40)74-58(54(37)64(68,69)70)52-55(65)59-53-60(73-36-72-59)57(75-63(85-61(53)56(52)67)84-35-45-16-15-44-34-83-26-25-78(44)45)38(2)50-28-43(66)29-71-62(50)77(32-41-11-21-48(81-5)22-12-41)33-42-13-23-49(82-6)24-14-42/h7-14,17-24,27-29,38,44-45,57,72H,15-16,25-26,30-36H2,1-6H3/t38?,44-,45-,57?/m0/s1
InChIKeyMHOJTXUADLBRCN-GUCCHIRLSA-N
XLogP12.82
TPSA136.86 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.71
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 174189655) is 6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(F)c4c5c(c3Cl)NCN=C5C(C(C)c3cc(F)cnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)N=C(OC[C@@H]3CC[C@H]5COCCN53)O4)n2)cc1.
What is the InChIKey of 6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is MHOJTXUADLBRCN-GUCCHIRLSA-N. The full InChI is InChI=1S/C64H64ClF5N8O7/c1-37-27-51(76(30-39-7-17-46(79-3)18-8-39)31-40-9-19-47(80-4)20-10-40)74-58(54(37)64(68,69)70)52-55(65)59-53-60(73-36-72-59)57(75-63(85-61(53)56(52)67)84-35-45-16-15-44-34-83-26-25-78(44)45)38(2)50-28-43(66)29-71-62(50)77(32-41-11-21-48(81-5)22-12-41)33-42-13-23-49(82-6)24-14-42/h7-14,17-24,27-29,38,44-45,57,72H,15-16,25-26,30-36H2,1-6H3/t38?,44-,45-,57?/m0/s1.
What are the key properties of 6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1187.71 g/mol, XLogP of 12.82, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[11-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-3-pyridinyl]ethyl]-6-chloro-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 174189655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).