(13R)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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

C26H35FN8O3 — CID 131910447

IUPAC(13R)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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
SMILESCc1[nH]cnc1CN1CCNC(=O)[C@@H](CC(C)C)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CC1
InChIInChI=1S/C26H35FN8O3/c1-17(2)12-22-26(37)28-7-9-34(15-23-18(3)29-16-30-23)8-6-20-14-35(33-32-20)10-11-38-24-5-4-19(27)13-21(24)25(36)31-22/h4-5,13-14,16-17,22H,6-12,15H2,1-3H3,(H,28,37)(H,29,30)(H,31,36)/t22-/m1/s1
InChIKeyDPLQFZDAVHHSDS-JOCHJYFZSA-N
MW526.62 g/mol
LogP1.85
Rot. Bonds4

About (13R)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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 131910447) has the molecular formula C26H35FN8O3 and a molecular weight of 526.62 g/mol. Its IUPAC name is (13R)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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 CID131910447
Molecular FormulaC26H35FN8O3
Molecular Weight526.62 g/mol
Exact Mass526.28
IUPAC Name(13R)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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
SMILESCc1[nH]cnc1CN1CCNC(=O)[C@@H](CC(C)C)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CC1
InChIInChI=1S/C26H35FN8O3/c1-17(2)12-22-26(37)28-7-9-34(15-23-18(3)29-16-30-23)8-6-20-14-35(33-32-20)10-11-38-24-5-4-19(27)13-21(24)25(36)31-22/h4-5,13-14,16-17,22H,6-12,15H2,1-3H3,(H,28,37)(H,29,30)(H,31,36)/t22-/m1/s1
InChIKeyDPLQFZDAVHHSDS-JOCHJYFZSA-N
XLogP1.85
TPSA130.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (13R)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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 131910447) is (13R)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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 Cc1[nH]cnc1CN1CCNC(=O)[C@@H](CC(C)C)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CC1.
What is the InChIKey of (13R)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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 DPLQFZDAVHHSDS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H35FN8O3/c1-17(2)12-22-26(37)28-7-9-34(15-23-18(3)29-16-30-23)8-6-20-14-35(33-32-20)10-11-38-24-5-4-19(27)13-21(24)25(36)31-22/h4-5,13-14,16-17,22H,6-12,15H2,1-3H3,(H,28,37)(H,29,30)(H,31,36)/t22-/m1/s1.
What are the key properties of (13R)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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 526.62 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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 131910447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).