methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate

C30H30FN7O5 — CID 177039463

About methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate

methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate (PubChem CID 177039463) has the molecular formula C30H30FN7O5 and a molecular weight of 587.61 g/mol. Its IUPAC name is methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate
• PubChem CID: 177039463
• Molecular Formula: C30H30FN7O5
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.23
• IUPAC Name: methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate
• SMILES: COC(=O)N[C@H]1C[C@H]2C[C@H]1OCCC1OCc3cc(ccc31)-c1c(-c3cn(C)nc3F)[nH]c3ncc4c(c13)n2c(=O)n4C
• InChI: InChI=1S/C30H30FN7O5/c1-36-12-18(27(31)35-36)25-23-14-4-5-17-15(8-14)13-43-21(17)6-7-42-22-10-16(9-19(22)33-29(39)41-3)38-26-20(37(2)30(38)40)11-32-28(34-25)24(23)26/h4-5,8,11-12,16,19,21-22H,6-7,9-10,13H2,1-3H3,(H,32,34)(H,33,39)/t16-,19-,21?,22+/m0/s1
• InChIKey: KYSWVFSBUPYXLP-NVSRXQGBSA-N
• XLogP: 3.84
• TPSA: 130.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate?

The IUPAC name of methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate (CID 177039463) is methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate.

What is the SMILES notation for methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate?

The canonical SMILES for methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate is COC(=O)N[C@H]1C[C@H]2C[C@H]1OCCC1OCc3cc(ccc31)-c1c(-c3cn(C)nc3F)[nH]c3ncc4c(c13)n2c(=O)n4C.

What is the InChIKey of methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate?

The InChIKey is KYSWVFSBUPYXLP-NVSRXQGBSA-N. The full InChI is InChI=1S/C30H30FN7O5/c1-36-12-18(27(31)35-36)25-23-14-4-5-17-15(8-14)13-43-21(17)6-7-42-22-10-16(9-19(22)33-29(39)41-3)38-26-20(37(2)30(38)40)11-32-28(34-25)24(23)26/h4-5,8,11-12,16,19,21-22H,6-7,9-10,13H2,1-3H3,(H,32,34)(H,33,39)/t16-,19-,21?,22+/m0/s1.

What are the key properties of methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate?

methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate has a molecular weight of 587.61 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate is sourced from PubChem (CID 177039463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).