5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline

C29H36ClF2N7O3 — CID 170422191

About 5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline

5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline (PubChem CID 170422191) has the molecular formula C29H36ClF2N7O3 and a molecular weight of 604.10 g/mol. Its IUPAC name is 5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline.

Molecular Properties

• Compound Name: 5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline
• PubChem CID: 170422191
• Molecular Formula: C29H36ClF2N7O3
• Molecular Weight: 604.10 g/mol
• Exact Mass: 603.25
• IUPAC Name: 5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5CC[C@H]6COCCN56)nc4c2F)NCC(C)NCC[C@H](C)O3)c1Cl
• InChI: InChI=1S/C29H36ClF2N7O3/c1-14-11-35-27-21-26(37-29(38-27)41-13-18-5-4-17-12-40-9-8-39(17)18)24(32)25(36-28(21)42-15(2)6-7-34-14)19-10-20(33)23(31)16(3)22(19)30/h10,14-15,17-18,34H,4-9,11-13,33H2,1-3H3,(H,35,37,38)/t14?,15-,17-,18?/m0/s1
• InChIKey: RLRIXXANSGLBHU-FYRJDAGRSA-N
• XLogP: 4.32
• TPSA: 119.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.10
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline?

The IUPAC name of 5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline (CID 170422191) is 5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline.

What is the SMILES notation for 5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline?

The canonical SMILES for 5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5CC[C@H]6COCCN56)nc4c2F)NCC(C)NCC[C@H](C)O3)c1Cl.

What is the InChIKey of 5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline?

The InChIKey is RLRIXXANSGLBHU-FYRJDAGRSA-N. The full InChI is InChI=1S/C29H36ClF2N7O3/c1-14-11-35-27-21-26(37-29(38-27)41-13-18-5-4-17-12-40-9-8-39(17)18)24(32)25(36-28(21)42-15(2)6-7-34-14)19-10-20(33)23(31)16(3)22(19)30/h10,14-15,17-18,34H,4-9,11-13,33H2,1-3H3,(H,35,37,38)/t14?,15-,17-,18?/m0/s1.

What are the key properties of 5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline?

5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline has a molecular weight of 604.10 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-chloro-2-fluoro-3-methylaniline is sourced from PubChem (CID 170422191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).