(13R)-8-fluoro-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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

C28H34FN9O4 — CID 131916803

IUPAC(13R)-8-fluoro-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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)c2cnn3ccn(C)c23)CCNC1=O
InChIInChI=1S/C28H34FN9O4/c1-18(2)14-23-26(40)30-7-9-36(28(41)22-16-31-38-11-10-35(3)27(22)38)8-6-20-17-37(34-33-20)12-13-42-24-5-4-19(29)15-21(24)25(39)32-23/h4-5,10-11,15-18,23H,6-9,12-14H2,1-3H3,(H,30,40)(H,32,39)/t23-/m1/s1
InChIKeyUJCRTLQWSMCANI-HSZRJFAPSA-N
MW579.64 g/mol
LogP1.44
Rot. Bonds3

About (13R)-8-fluoro-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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 131916803) has the molecular formula C28H34FN9O4 and a molecular weight of 579.64 g/mol. Its IUPAC name is (13R)-8-fluoro-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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 CID131916803
Molecular FormulaC28H34FN9O4
Molecular Weight579.64 g/mol
Exact Mass579.27
IUPAC Name(13R)-8-fluoro-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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)c2cnn3ccn(C)c23)CCNC1=O
InChIInChI=1S/C28H34FN9O4/c1-18(2)14-23-26(40)30-7-9-36(28(41)22-16-31-38-11-10-35(3)27(22)38)8-6-20-17-37(34-33-20)12-13-42-24-5-4-19(29)15-21(24)25(39)32-23/h4-5,10-11,15-18,23H,6-9,12-14H2,1-3H3,(H,30,40)(H,32,39)/t23-/m1/s1
InChIKeyUJCRTLQWSMCANI-HSZRJFAPSA-N
XLogP1.44
TPSA140.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (13R)-8-fluoro-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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

Related Compounds

(8R)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 155568326
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
CID 117885411
US11168095, Example 64
CID 142411798
US11168095, Example 115
CID 142411881
US11168095, Example 113
CID 142411893
US11168095, Example 179
CID 142411953
US11168095, Example 178
CID 142411995
US11168095, Example 114
CID 142412060
US11168095, Example 130
CID 148210622
US11440913, Example 122
CID 155074300
US11440913, Example 308
CID 155074326
US11440913, Example 315
CID 155074327

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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 131916803) is (13R)-8-fluoro-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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)c2cnn3ccn(C)c23)CCNC1=O.
What is the InChIKey of (13R)-8-fluoro-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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 UJCRTLQWSMCANI-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34FN9O4/c1-18(2)14-23-26(40)30-7-9-36(28(41)22-16-31-38-11-10-35(3)27(22)38)8-6-20-17-37(34-33-20)12-13-42-24-5-4-19(29)15-21(24)25(39)32-23/h4-5,10-11,15-18,23H,6-9,12-14H2,1-3H3,(H,30,40)(H,32,39)/t23-/m1/s1.
What are the key properties of (13R)-8-fluoro-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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 579.64 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-fluoro-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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 131916803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).