(E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile

C33H30ClFN6O4 — CID 176530376

About (E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile

(E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile (PubChem CID 176530376) has the molecular formula C33H30ClFN6O4 and a molecular weight of 629.09 g/mol. Its IUPAC name is (E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile
• PubChem CID: 176530376
• Molecular Formula: C33H30ClFN6O4
• Molecular Weight: 629.09 g/mol
• Exact Mass: 628.20
• IUPAC Name: (E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile
• SMILES: C=CC(=O)N1C[C@@H]2C(=C=O)N3C[C@@H](CN(C)C)Oc4nc5c(F)c(-c6c(O)cccc6/C=C/C#N)c(Cl)cc5c(c43)N2C[C@H]1C
• InChI: InChI=1S/C33H30ClFN6O4/c1-5-26(44)39-16-23-24(17-42)41-15-20(14-38(3)4)45-33-32(41)31(40(23)13-18(39)2)21-12-22(34)28(29(35)30(21)37-33)27-19(9-7-11-36)8-6-10-25(27)43/h5-10,12,18,20,23,43H,1,13-16H2,2-4H3/b9-7+/t18-,20-,23-/m1/s1
• InChIKey: YFAJIROPRLLNQK-ONBZLPLLSA-N
• XLogP: 4.39
• TPSA: 113.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.09
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile (CID 176530376) is (E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile is C=CC(=O)N1C[C@@H]2C(=C=O)N3C[C@@H](CN(C)C)Oc4nc5c(F)c(-c6c(O)cccc6/C=C/C#N)c(Cl)cc5c(c43)N2C[C@H]1C.

What is the InChIKey of (E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile?

The InChIKey is YFAJIROPRLLNQK-ONBZLPLLSA-N. The full InChI is InChI=1S/C33H30ClFN6O4/c1-5-26(44)39-16-23-24(17-42)41-15-20(14-38(3)4)45-33-32(41)31(40(23)13-18(39)2)21-12-22(34)28(29(35)30(21)37-33)27-19(9-7-11-36)8-6-10-25(27)43/h5-10,12,18,20,23,43H,1,13-16H2,2-4H3/b9-7+/t18-,20-,23-/m1/s1.

What are the key properties of (E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile?

(E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile has a molecular weight of 629.09 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 176530376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).