(13R)-8-fluoro-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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

C29H37FN8O4 — CID 131924342

IUPAC(13R)-8-fluoro-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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)c2n[nH]c3c2CCCC3)CCNC1=O
InChIInChI=1S/C29H37FN8O4/c1-18(2)15-24-28(40)31-10-12-37(29(41)26-21-5-3-4-6-23(21)34-35-26)11-9-20-17-38(36-33-20)13-14-42-25-8-7-19(30)16-22(25)27(39)32-24/h7-8,16-18,24H,3-6,9-15H2,1-2H3,(H,31,40)(H,32,39)(H,34,35)/t24-/m1/s1
InChIKeyCWZNUGAWFDRTCI-XMMPIXPASA-N
MW580.67 g/mol
LogP2.06
Rot. Bonds3

About (13R)-8-fluoro-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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 131924342) has the molecular formula C29H37FN8O4 and a molecular weight of 580.67 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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 CID131924342
Molecular FormulaC29H37FN8O4
Molecular Weight580.67 g/mol
Exact Mass580.29
IUPAC Name(13R)-8-fluoro-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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)c2n[nH]c3c2CCCC3)CCNC1=O
InChIInChI=1S/C29H37FN8O4/c1-18(2)15-24-28(40)31-10-12-37(29(41)26-21-5-3-4-6-23(21)34-35-26)11-9-20-17-38(36-33-20)13-14-42-25-8-7-19(30)16-22(25)27(39)32-24/h7-8,16-18,24H,3-6,9-15H2,1-2H3,(H,31,40)(H,32,39)(H,34,35)/t24-/m1/s1
InChIKeyCWZNUGAWFDRTCI-XMMPIXPASA-N
XLogP2.06
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (13R)-8-fluoro-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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)-8-fluoro-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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 131924342) is (13R)-8-fluoro-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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)c2n[nH]c3c2CCCC3)CCNC1=O.
What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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 CWZNUGAWFDRTCI-XMMPIXPASA-N. The full InChI is InChI=1S/C29H37FN8O4/c1-18(2)15-24-28(40)31-10-12-37(29(41)26-21-5-3-4-6-23(21)34-35-26)11-9-20-17-38(36-33-20)13-14-42-25-8-7-19(30)16-22(25)27(39)32-24/h7-8,16-18,24H,3-6,9-15H2,1-2H3,(H,31,40)(H,32,39)(H,34,35)/t24-/m1/s1.
What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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 580.67 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-fluoro-13-(2-methylpropyl)-18-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-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 131924342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).