4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile

C49H41ClF2N6O8S — CID 178153837

About 4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile

4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 178153837) has the molecular formula C49H41ClF2N6O8S and a molecular weight of 947.42 g/mol. Its IUPAC name is 4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 178153837
• Molecular Formula: C49H41ClF2N6O8S
• Molecular Weight: 947.42 g/mol
• Exact Mass: 946.24
• IUPAC Name: 4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=C(COc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(=O)N1CCN2C(=O)c3cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c3OCC[C@@]2(C)C1
• InChI: InChI=1S/C49H41ClF2N6O8S/c1-5-25-27-15-24(7-10-35(27)55-40-30(25)19-57-36(40)17-32-31(45(57)60)21-66-47(62)49(32,63)6-2)65-20-23(3)44(59)56-12-13-58-46(61)28-16-34(52)38(39(50)41(28)64-14-11-48(58,4)22-56)26-8-9-33(51)42-37(26)29(18-53)43(54)67-42/h7-10,15-17,63H,3,5-6,11-14,19-22,54H2,1-2,4H3/t48-,49-/m0/s1
• InChIKey: MAGAVZAJQWXRPW-GTMCEHENSA-N
• XLogP: 7.37
• TPSA: 190.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.42
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile (CID 178153837) is 4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile is C=C(COc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(=O)N1CCN2C(=O)c3cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c3OCC[C@@]2(C)C1.

What is the InChIKey of 4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is MAGAVZAJQWXRPW-GTMCEHENSA-N. The full InChI is InChI=1S/C49H41ClF2N6O8S/c1-5-25-27-15-24(7-10-35(27)55-40-30(25)19-57-36(40)17-32-31(45(57)60)21-66-47(62)49(32,63)6-2)65-20-23(3)44(59)56-12-13-58-46(61)28-16-34(52)38(39(50)41(28)64-14-11-48(58,4)22-56)26-8-9-33(51)42-37(26)29(18-53)43(54)67-42/h7-10,15-17,63H,3,5-6,11-14,19-22,54H2,1-2,4H3/t48-,49-/m0/s1.

What are the key properties of 4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile?

4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 947.42 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(13aS)-10-chloro-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoyl]-8-fluoro-13a-methyl-6-oxo-3,4,12,13-tetrahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 178153837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).