(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C35H37ClF2N6O3 — CID 170017957

About (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 170017957) has the molecular formula C35H37ClF2N6O3 and a molecular weight of 663.17 g/mol. Its IUPAC name is (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 170017957
• Molecular Formula: C35H37ClF2N6O3
• Molecular Weight: 663.17 g/mol
• Exact Mass: 662.26
• IUPAC Name: (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: COc1cccc(F)c1-c1c(Cl)cc2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c2c1F)N(C1CN(C)C1)C(=O)[C@H]1CN[C@H](C)CN31
• InChI: InChI=1S/C35H37ClF2N6O3/c1-17(2)29-30(18(3)10-11-39-29)44-31-21(12-22(36)26(28(31)38)27-23(37)8-7-9-25(27)47-6)32-33(35(44)46)43(20-15-41(5)16-20)34(45)24-13-40-19(4)14-42(24)32/h7-12,17,19-20,24,40H,13-16H2,1-6H3/t19-,24-/m1/s1
• InChIKey: MAYSDMBXRUETBG-NTKDMRAZSA-N
• XLogP: 5.25
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.17
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 170017957) is (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is COc1cccc(F)c1-c1c(Cl)cc2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c2c1F)N(C1CN(C)C1)C(=O)[C@H]1CN[C@H](C)CN31.

What is the InChIKey of (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is MAYSDMBXRUETBG-NTKDMRAZSA-N. The full InChI is InChI=1S/C35H37ClF2N6O3/c1-17(2)29-30(18(3)10-11-39-29)44-31-21(12-22(36)26(28(31)38)27-23(37)8-7-9-25(27)47-6)32-33(35(44)46)43(20-15-41(5)16-20)34(45)24-13-40-19(4)14-42(24)32/h7-12,17,19-20,24,40H,13-16H2,1-6H3/t19-,24-/m1/s1.

What are the key properties of (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 663.17 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 170017957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).