methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate

C32H28Cl2F2N6O5 — CID 134471953

About methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate

methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate (PubChem CID 134471953) has the molecular formula C32H28Cl2F2N6O5 and a molecular weight of 685.51 g/mol. Its IUPAC name is methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate
• PubChem CID: 134471953
• Molecular Formula: C32H28Cl2F2N6O5
• Molecular Weight: 685.51 g/mol
• Exact Mass: 684.15
• IUPAC Name: methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)/C=C/C1C(F)=C(Cl)C=CC1C(C)=O)c1nc-2c(Cl)[nH]1
• InChI: InChI=1S/C32H28Cl2F2N6O5/c1-15(43)18-6-8-21(33)28(36)19(18)7-11-26(44)40-25-14-16-4-9-22(35)23(37-16)10-12-27(45)39-24-13-17(38-32(46)47-2)3-5-20(24)29-30(34)42-31(25)41-29/h3-9,11,13,18-19,25H,10,12,14H2,1-2H3,(H,38,46)(H,39,45)(H,40,44)(H,41,42)/b11-7+
• InChIKey: HMMYBQUXGXXITM-YRNVUSSQSA-N
• XLogP: 6.09
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.51
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate?

The IUPAC name of methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate (CID 134471953) is methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate.

What is the SMILES notation for methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate?

The canonical SMILES for methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)/C=C/C1C(F)=C(Cl)C=CC1C(C)=O)c1nc-2c(Cl)[nH]1.

What is the InChIKey of methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate?

The InChIKey is HMMYBQUXGXXITM-YRNVUSSQSA-N. The full InChI is InChI=1S/C32H28Cl2F2N6O5/c1-15(43)18-6-8-21(33)28(36)19(18)7-11-26(44)40-25-14-16-4-9-22(35)23(37-16)10-12-27(45)39-24-13-17(38-32(46)47-2)3-5-20(24)29-30(34)42-31(25)41-29/h3-9,11,13,18-19,25H,10,12,14H2,1-2H3,(H,38,46)(H,39,45)(H,40,44)(H,41,42)/b11-7+.

What are the key properties of methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate?

methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate has a molecular weight of 685.51 g/mol, XLogP of 6.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate is sourced from PubChem (CID 134471953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).