3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline

C29H31ClF4N6O3 — CID 176852240

About 3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline

3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline (PubChem CID 176852240) has the molecular formula C29H31ClF4N6O3 and a molecular weight of 623.05 g/mol. Its IUPAC name is 3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline
• PubChem CID: 176852240
• Molecular Formula: C29H31ClF4N6O3
• Molecular Weight: 623.05 g/mol
• Exact Mass: 622.21
• IUPAC Name: 3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline
• SMILES: Nc1cc(Cl)c(C(F)(F)F)c(-c2nc3c4c(nc(OCC5(CN6CCOCC6)CC5)nc4c2F)N2CCC[C@@H]2CCO3)c1
• InChI: InChI=1S/C29H31ClF4N6O3/c30-19-13-16(35)12-18(21(19)29(32,33)34)23-22(31)24-20-25(40-6-1-2-17(40)3-9-42-26(20)36-23)38-27(37-24)43-15-28(4-5-28)14-39-7-10-41-11-8-39/h12-13,17H,1-11,14-15,35H2/t17-/m1/s1
• InChIKey: UBLWQGOQUJBBGT-QGZVFWFLSA-N
• XLogP: 5.33
• TPSA: 98.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.05
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline?

The IUPAC name of 3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline (CID 176852240) is 3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline?

The canonical SMILES for 3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline is Nc1cc(Cl)c(C(F)(F)F)c(-c2nc3c4c(nc(OCC5(CN6CCOCC6)CC5)nc4c2F)N2CCC[C@@H]2CCO3)c1.

What is the InChIKey of 3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline?

The InChIKey is UBLWQGOQUJBBGT-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H31ClF4N6O3/c30-19-13-16(35)12-18(21(19)29(32,33)34)23-22(31)24-20-25(40-6-1-2-17(40)3-9-42-26(20)36-23)38-27(37-24)43-15-28(4-5-28)14-39-7-10-41-11-8-39/h12-13,17H,1-11,14-15,35H2/t17-/m1/s1.

What are the key properties of 3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline?

3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline has a molecular weight of 623.05 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(6R)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 176852240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).