[4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid

C49H47ClF2N8O6S — CID 174189785

About [4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid

[4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid (PubChem CID 174189785) has the molecular formula C49H47ClF2N8O6S and a molecular weight of 949.48 g/mol. Its IUPAC name is [4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid
• PubChem CID: 174189785
• Molecular Formula: C49H47ClF2N8O6S
• Molecular Weight: 949.48 g/mol
• Exact Mass: 948.30
• IUPAC Name: [4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncccc2C(C)N2C=C(OC[C@@]34CCCN3C[C@H](F)C4)Oc3c(F)c(-c4cccc5sc(NC(=O)O)nc45)c(Cl)c4c3C2=NCN4)cc1
• InChI: InChI=1S/C49H47ClF2N8O6S/c1-28(34-8-5-19-53-45(34)58(22-29-10-14-32(63-2)15-11-29)23-30-12-16-33(64-3)17-13-30)60-25-37(65-26-49-18-6-20-59(49)24-31(51)21-49)66-44-39-43(54-27-55-46(39)60)40(50)38(41(44)52)35-7-4-9-36-42(35)56-47(67-36)57-48(61)62/h4-5,7-17,19,25,28,31,54H,6,18,20-24,26-27H2,1-3H3,(H,56,57)(H,61,62)/t28?,31-,49+/m1/s1
• InChIKey: FVABNEABZJVWJG-KZYYTUBSSA-N
• XLogP: 10.44
• TPSA: 146.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.48
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid?

The IUPAC name of [4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid (CID 174189785) is [4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid.

What is the SMILES notation for [4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid?

The canonical SMILES for [4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncccc2C(C)N2C=C(OC[C@@]34CCCN3C[C@H](F)C4)Oc3c(F)c(-c4cccc5sc(NC(=O)O)nc45)c(Cl)c4c3C2=NCN4)cc1.

What is the InChIKey of [4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid?

The InChIKey is FVABNEABZJVWJG-KZYYTUBSSA-N. The full InChI is InChI=1S/C49H47ClF2N8O6S/c1-28(34-8-5-19-53-45(34)58(22-29-10-14-32(63-2)15-11-29)23-30-12-16-33(64-3)17-13-30)60-25-37(65-26-49-18-6-20-59(49)24-31(51)21-49)66-44-39-43(54-27-55-46(39)60)40(50)38(41(44)52)35-7-4-9-36-42(35)56-47(67-36)57-48(61)62/h4-5,7-17,19,25,28,31,54H,6,18,20-24,26-27H2,1-3H3,(H,56,57)(H,61,62)/t28?,31-,49+/m1/s1.

What are the key properties of [4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid?

[4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid has a molecular weight of 949.48 g/mol, XLogP of 10.44, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[13-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-1,3-benzothiazol-2-yl]carbamic acid is sourced from PubChem (CID 174189785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).