methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate

C34H32F2N5O8P — CID 155104801

About methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate

methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate (PubChem CID 155104801) has the molecular formula C34H32F2N5O8P and a molecular weight of 707.63 g/mol. Its IUPAC name is methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate
• PubChem CID: 155104801
• Molecular Formula: C34H32F2N5O8P
• Molecular Weight: 707.63 g/mol
• Exact Mass: 707.20
• IUPAC Name: methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate
• SMILES: CCOP(=O)(NC1(C(=O)OC)CC1)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3-n3cccc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C34H32F2N5O8P/c1-3-48-50(45,37-34(13-14-34)33(44)46-2)49-31-25(42)12-16-40-30(31)32(43)39-17-18-47-19-26(39)41(40)29-20-7-4-5-8-23(20)38-15-6-9-24(38)27-21(29)10-11-22(35)28(27)36/h4-12,15-16,26,29H,3,13-14,17-19H2,1-2H3,(H,37,45)/t26-,29-,50?/m1/s1
• InChIKey: AAURONNLIZERCN-PCRGKPJZSA-N
• XLogP: 4.26
• TPSA: 133.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.63
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate (CID 155104801) is methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate is CCOP(=O)(NC1(C(=O)OC)CC1)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3-n3cccc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.

What is the InChIKey of methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate?

The InChIKey is AAURONNLIZERCN-PCRGKPJZSA-N. The full InChI is InChI=1S/C34H32F2N5O8P/c1-3-48-50(45,37-34(13-14-34)33(44)46-2)49-31-25(42)12-16-40-30(31)32(43)39-17-18-47-19-26(39)41(40)29-20-7-4-5-8-23(20)38-15-6-9-24(38)27-21(29)10-11-22(35)28(27)36/h4-12,15-16,26,29H,3,13-14,17-19H2,1-2H3,(H,37,45)/t26-,29-,50?/m1/s1.

What are the key properties of methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate?

methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate has a molecular weight of 707.63 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[[(3R)-2-[(13S)-8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 155104801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).