(Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine

C48H31FN4S2 — CID 145407845

About (Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine

(Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine (PubChem CID 145407845) has the molecular formula C48H31FN4S2 and a molecular weight of 746.94 g/mol. Its IUPAC name is (Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine.

Molecular Properties

• Compound Name: (Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine
• PubChem CID: 145407845
• Molecular Formula: C48H31FN4S2
• Molecular Weight: 746.94 g/mol
• Exact Mass: 746.20
• IUPAC Name: (Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine
• SMILES: C=Nc1c(/C(=N\Cn2c3c(c4c5ccccc5c5c6cc(-c7cccc8cnccc78)ccc6sc5c42)C=C(F)CC3)c2ccccc2)sc2ccccc12
• InChI: InChI=1S/C48H31FN4S2/c1-50-45-36-15-7-8-17-40(36)55-48(45)44(28-10-3-2-4-11-28)52-27-53-39-20-19-31(49)25-37(39)42-34-13-5-6-14-35(34)43-38-24-29(18-21-41(38)54-47(43)46(42)53)32-16-9-12-30-26-51-23-22-33(30)32/h2-18,21-26H,1,19-20,27H2/b52-44-
• InChIKey: ZXCBOJQKVCOQHB-ODOLKKRMSA-N
• XLogP: 13.68
• TPSA: 42.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.94
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine?

The IUPAC name of (Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine (CID 145407845) is (Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine.

What is the SMILES notation for (Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine?

The canonical SMILES for (Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine is C=Nc1c(/C(=N\Cn2c3c(c4c5ccccc5c5c6cc(-c7cccc8cnccc78)ccc6sc5c42)C=C(F)CC3)c2ccccc2)sc2ccccc12.

What is the InChIKey of (Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine?

The InChIKey is ZXCBOJQKVCOQHB-ODOLKKRMSA-N. The full InChI is InChI=1S/C48H31FN4S2/c1-50-45-36-15-7-8-17-40(36)55-48(45)44(28-10-3-2-4-11-28)52-27-53-39-20-19-31(49)25-37(39)42-34-13-5-6-14-35(34)43-38-24-29(18-21-41(38)54-47(43)46(42)53)32-16-9-12-30-26-51-23-22-33(30)32/h2-18,21-26H,1,19-20,27H2/b52-44-.

What are the key properties of (Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine?

(Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine has a molecular weight of 746.94 g/mol, XLogP of 13.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine is sourced from PubChem (CID 145407845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).