methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate

C30H30FN9O4 — CID 177039242

About methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate

methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate (PubChem CID 177039242) has the molecular formula C30H30FN9O4 and a molecular weight of 599.63 g/mol. Its IUPAC name is methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate
• PubChem CID: 177039242
• Molecular Formula: C30H30FN9O4
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.24
• IUPAC Name: methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate
• SMILES: COC(=O)N[C@H]1C[C@@H]2C[C@H]1OCCCn1ncc3cc(ccc31)-c1c(-c3cn(C)nc3F)[nH]c3ncc4c(c13)n2c(=O)n4C
• InChI: InChI=1S/C30H30FN9O4/c1-37-14-18(27(31)36-37)25-23-15-5-6-20-16(9-15)12-33-39(20)7-4-8-44-22-11-17(10-19(22)34-29(41)43-3)40-26-21(38(2)30(40)42)13-32-28(35-25)24(23)26/h5-6,9,12-14,17,19,22H,4,7-8,10-11H2,1-3H3,(H,32,35)(H,34,41)/t17-,19+,22-/m1/s1
• InChIKey: RJQOLYDEFSEJNC-ZWCUEREDSA-N
• XLogP: 3.62
• TPSA: 138.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate?

The IUPAC name of methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate (CID 177039242) is methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate.

What is the SMILES notation for methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate?

The canonical SMILES for methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate is COC(=O)N[C@H]1C[C@@H]2C[C@H]1OCCCn1ncc3cc(ccc31)-c1c(-c3cn(C)nc3F)[nH]c3ncc4c(c13)n2c(=O)n4C.

What is the InChIKey of methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate?

The InChIKey is RJQOLYDEFSEJNC-ZWCUEREDSA-N. The full InChI is InChI=1S/C30H30FN9O4/c1-37-14-18(27(31)36-37)25-23-15-5-6-20-16(9-15)12-33-39(20)7-4-8-44-22-11-17(10-19(22)34-29(41)43-3)40-26-21(38(2)30(40)42)13-32-28(35-25)24(23)26/h5-6,9,12-14,17,19,22H,4,7-8,10-11H2,1-3H3,(H,32,35)(H,34,41)/t17-,19+,22-/m1/s1.

What are the key properties of methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate?

methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate has a molecular weight of 599.63 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate is sourced from PubChem (CID 177039242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).