(13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

C31H41FN8O4 — CID 131946394

IUPAC(13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2cn[nH]c2C2CCCCC2)CCNC1=O
InChIInChI=1S/C31H41FN8O4/c1-20(2)16-26-30(42)33-11-13-39(31(43)25-18-34-37-28(25)21-6-4-3-5-7-21)12-10-23-19-40(38-36-23)14-15-44-27-9-8-22(32)17-24(27)29(41)35-26/h8-9,17-21,26H,3-7,10-16H2,1-2H3,(H,33,42)(H,34,37)(H,35,41)/t26-/m1/s1
InChIKeyXZXHCCQIWFUGCC-AREMUKBSSA-N
MW608.72 g/mol
LogP3.23
Rot. Bonds4

About (13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

(13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (PubChem CID 131946394) has the molecular formula C31H41FN8O4 and a molecular weight of 608.72 g/mol. Its IUPAC name is (13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.

Molecular Properties

Compound Name(13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
PubChem CID131946394
Molecular FormulaC31H41FN8O4
Molecular Weight608.72 g/mol
Exact Mass608.32
IUPAC Name(13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2cn[nH]c2C2CCCCC2)CCNC1=O
InChIInChI=1S/C31H41FN8O4/c1-20(2)16-26-30(42)33-11-13-39(31(43)25-18-34-37-28(25)21-6-4-3-5-7-21)12-10-23-19-40(38-36-23)14-15-44-27-9-8-22(32)17-24(27)29(41)35-26/h8-9,17-21,26H,3-7,10-16H2,1-2H3,(H,33,42)(H,34,37)(H,35,41)/t26-/m1/s1
InChIKeyXZXHCCQIWFUGCC-AREMUKBSSA-N
XLogP3.23
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.72
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The IUPAC name of (13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (CID 131946394) is (13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.
What is the SMILES notation for (13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The canonical SMILES for (13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2cn[nH]c2C2CCCCC2)CCNC1=O.
What is the InChIKey of (13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The InChIKey is XZXHCCQIWFUGCC-AREMUKBSSA-N. The full InChI is InChI=1S/C31H41FN8O4/c1-20(2)16-26-30(42)33-11-13-39(31(43)25-18-34-37-28(25)21-6-4-3-5-7-21)12-10-23-19-40(38-36-23)14-15-44-27-9-8-22(32)17-24(27)29(41)35-26/h8-9,17-21,26H,3-7,10-16H2,1-2H3,(H,33,42)(H,34,37)(H,35,41)/t26-/m1/s1.
What are the key properties of (13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
(13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione has a molecular weight of 608.72 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-18-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is sourced from PubChem (CID 131946394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).