tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate

C63H61ClF2N10O8S — CID 178153228

About tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate

tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate (PubChem CID 178153228) has the molecular formula C63H61ClF2N10O8S and a molecular weight of 1191.76 g/mol. Its IUPAC name is tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
• PubChem CID: 178153228
• Molecular Formula: C63H61ClF2N10O8S
• Molecular Weight: 1191.76 g/mol
• Exact Mass: 1190.41
• IUPAC Name: tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
• SMILES: C=C(C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(Cl)cc23)C[C@@H]1CC#N)C(C)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2CC
• InChI: InChI=1S/C63H61ClF2N10O8S/c1-8-36-40-24-35(12-15-47(40)69-52-43(36)29-76-48(52)26-39-37(9-2)59(79)81-30-44(39)58(76)78)83-33(4)32(3)57(77)75-23-22-73(28-34(75)16-19-67)55-41-25-45(64)50(51(66)53(41)70-60(71-55)82-31-63-17-10-20-74(63)21-11-18-63)38-13-14-46(65)54-49(38)42(27-68)56(85-54)72-61(80)84-62(5,6)7/h12-15,24-26,33-34,37H,3,8-11,16-18,20-23,28-31H2,1-2,4-7H3,(H,72,80)/t33?,34-,37?/m0/s1
• InChIKey: NZZMZCDXKDZICM-ODZVIEJISA-N
• XLogP: 11.47
• TPSA: 218.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.76
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate (CID 178153228) is tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate is C=C(C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(Cl)cc23)C[C@@H]1CC#N)C(C)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2CC.

What is the InChIKey of tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The InChIKey is NZZMZCDXKDZICM-ODZVIEJISA-N. The full InChI is InChI=1S/C63H61ClF2N10O8S/c1-8-36-40-24-35(12-15-47(40)69-52-43(36)29-76-48(52)26-39-37(9-2)59(79)81-30-44(39)58(76)78)83-33(4)32(3)57(77)75-23-22-73(28-34(75)16-19-67)55-41-25-45(64)50(51(66)53(41)70-60(71-55)82-31-63-17-10-20-74(63)21-11-18-63)38-13-14-46(65)54-49(38)42(27-68)56(85-54)72-61(80)84-62(5,6)7/h12-15,24-26,33-34,37H,3,8-11,16-18,20-23,28-31H2,1-2,4-7H3,(H,72,80)/t33?,34-,37?/m0/s1.

What are the key properties of tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate has a molecular weight of 1191.76 g/mol, XLogP of 11.47, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 178153228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).