2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C37H36ClF3N8O3S — CID 175614752

About 2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175614752) has the molecular formula C37H36ClF3N8O3S and a molecular weight of 765.26 g/mol. Its IUPAC name is 2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175614752
• Molecular Formula: C37H36ClF3N8O3S
• Molecular Weight: 765.26 g/mol
• Exact Mass: 764.23
• IUPAC Name: 2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCN(C(=O)[C@@H]5NC5C5CC5)CC3CO4)c12
• InChI: InChI=1S/C37H36ClF3N8O3S/c38-26-24(20-5-6-22(40)32-23(20)21(12-42)33(43)53-32)27(41)29-25-31(26)51-15-19-14-47(35(50)30-28(44-30)17-3-4-17)8-2-10-49(19)34(25)46-36(45-29)52-16-37-7-1-9-48(37)13-18(39)11-37/h5-6,17-19,28,30,44H,1-4,7-11,13-16,43H2/t18-,19?,28?,30-,37+/m1/s1
• InChIKey: DNJOVIMLYOWZCF-NQLONKIJSA-N
• XLogP: 5.40
• TPSA: 142.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.26
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175614752) is 2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCN(C(=O)[C@@H]5NC5C5CC5)CC3CO4)c12.

What is the InChIKey of 2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is DNJOVIMLYOWZCF-NQLONKIJSA-N. The full InChI is InChI=1S/C37H36ClF3N8O3S/c38-26-24(20-5-6-22(40)32-23(20)21(12-42)33(43)53-32)27(41)29-25-31(26)51-15-19-14-47(35(50)30-28(44-30)17-3-4-17)8-2-10-49(19)34(25)46-36(45-29)52-16-37-7-1-9-48(37)13-18(39)11-37/h5-6,17-19,28,30,44H,1-4,7-11,13-16,43H2/t18-,19?,28?,30-,37+/m1/s1.

What are the key properties of 2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 765.26 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[12-chloro-6-[(2R)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175614752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).