(13R)-8-fluoro-13-(2-methylpropyl)-18-[(2R)-pyrrolidine-2-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

C26H36FN7O4 — CID 131891545

IUPAC(13R)-8-fluoro-13-(2-methylpropyl)-18-[(2R)-pyrrolidine-2-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)[C@H]2CCCN2)CCNC1=O
InChIInChI=1S/C26H36FN7O4/c1-17(2)14-22-25(36)29-9-11-33(26(37)21-4-3-8-28-21)10-7-19-16-34(32-31-19)12-13-38-23-6-5-18(27)15-20(23)24(35)30-22/h5-6,15-17,21-22,28H,3-4,7-14H2,1-2H3,(H,29,36)(H,30,35)/t21-,22-/m1/s1
InChIKeyWZZULEZARPBAFZ-FGZHOGPDSA-N
MW529.62 g/mol
LogP0.89
Rot. Bonds3

About (13R)-8-fluoro-13-(2-methylpropyl)-18-[(2R)-pyrrolidine-2-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-[(2R)-pyrrolidine-2-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 131891545) has the molecular formula C26H36FN7O4 and a molecular weight of 529.62 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-[(2R)-pyrrolidine-2-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-[(2R)-pyrrolidine-2-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 CID131891545
Molecular FormulaC26H36FN7O4
Molecular Weight529.62 g/mol
Exact Mass529.28
IUPAC Name(13R)-8-fluoro-13-(2-methylpropyl)-18-[(2R)-pyrrolidine-2-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)[C@H]2CCCN2)CCNC1=O
InChIInChI=1S/C26H36FN7O4/c1-17(2)14-22-25(36)29-9-11-33(26(37)21-4-3-8-28-21)10-7-19-16-34(32-31-19)12-13-38-23-6-5-18(27)15-20(23)24(35)30-22/h5-6,15-17,21-22,28H,3-4,7-14H2,1-2H3,(H,29,36)(H,30,35)/t21-,22-/m1/s1
InChIKeyWZZULEZARPBAFZ-FGZHOGPDSA-N
XLogP0.89
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (13R)-8-fluoro-13-(2-methylpropyl)-18-[(2R)-pyrrolidine-2-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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Related Compounds

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CID 646592
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CID 155531857
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 155546465
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 155554542
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CID 155526172
4-Fluoro-2-[[1-[(2-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde
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CID 6488122
(2S,8S,11S,17S)-17-[(4-phenylmethoxyphenyl)methyl]-8-propan-2-yl-6,9,15,18,19,20-hexazatetracyclo[16.2.1.02,6.011,15]henicosa-1(21),19-diene-7,10,16-trione
CID 16067154
(2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-[(2R)-pyrrolidine-2-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-[(2R)-pyrrolidine-2-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 131891545) is (13R)-8-fluoro-13-(2-methylpropyl)-18-[(2R)-pyrrolidine-2-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-[(2R)-pyrrolidine-2-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-[(2R)-pyrrolidine-2-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)[C@H]2CCCN2)CCNC1=O.
What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-[(2R)-pyrrolidine-2-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 WZZULEZARPBAFZ-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H36FN7O4/c1-17(2)14-22-25(36)29-9-11-33(26(37)21-4-3-8-28-21)10-7-19-16-34(32-31-19)12-13-38-23-6-5-18(27)15-20(23)24(35)30-22/h5-6,15-17,21-22,28H,3-4,7-14H2,1-2H3,(H,29,36)(H,30,35)/t21-,22-/m1/s1.
What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-[(2R)-pyrrolidine-2-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-[(2R)-pyrrolidine-2-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 529.62 g/mol, XLogP of 0.89, 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-[(2R)-pyrrolidine-2-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 131891545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).