(13R)-18-(1-ethyl-2-oxopyridine-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

C29H36FN7O5 — CID 131947557

IUPAC(13R)-18-(1-ethyl-2-oxopyridine-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
SMILESCCn1ccc(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)cc1=O
InChIInChI=1S/C29H36FN7O5/c1-4-35-10-7-20(16-26(35)38)29(41)36-11-8-22-18-37(34-33-22)13-14-42-25-6-5-21(30)17-23(25)27(39)32-24(15-19(2)3)28(40)31-9-12-36/h5-7,10,16-19,24H,4,8-9,11-15H2,1-3H3,(H,31,40)(H,32,39)/t24-/m1/s1
InChIKeyBMTCIGVSHMCHAL-XMMPIXPASA-N
MW581.65 g/mol
LogP1.64
Rot. Bonds4

About (13R)-18-(1-ethyl-2-oxopyridine-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-(1-ethyl-2-oxopyridine-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 131947557) has the molecular formula C29H36FN7O5 and a molecular weight of 581.65 g/mol. Its IUPAC name is (13R)-18-(1-ethyl-2-oxopyridine-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-(1-ethyl-2-oxopyridine-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 CID131947557
Molecular FormulaC29H36FN7O5
Molecular Weight581.65 g/mol
Exact Mass581.28
IUPAC Name(13R)-18-(1-ethyl-2-oxopyridine-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
SMILESCCn1ccc(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)cc1=O
InChIInChI=1S/C29H36FN7O5/c1-4-35-10-7-20(16-26(35)38)29(41)36-11-8-22-18-37(34-33-22)13-14-42-25-6-5-21(30)17-23(25)27(39)32-24(15-19(2)3)28(40)31-9-12-36/h5-7,10,16-19,24H,4,8-9,11-15H2,1-3H3,(H,31,40)(H,32,39)/t24-/m1/s1
InChIKeyBMTCIGVSHMCHAL-XMMPIXPASA-N
XLogP1.64
TPSA140.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13R)-18-(1-ethyl-2-oxopyridine-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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Related Compounds

(13R)-8-fluoro-13-(2-methylpropyl)-18-(pyridine-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 131896737
(13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-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 131949154
(13R)-18-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-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 131947850
(13R)-18-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-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 131938500
(17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,3-oxazole-4-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione
CID 131934397
(17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione
CID 131939628
5-fluoro-9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.1.112,15.03,8]tetracosa-3(8),4,6,13,15(24)-pentaene-2,18-dione
CID 135092641
(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131914702
5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione
CID 135115279
(16S,19R)-16-benzyl-19-propan-2-yl-11-(pyrimidine-5-carbonyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131928036
(12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione
CID 131915922
(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-(3-methylsulfanylpropanoyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
CID 131906225

Frequently Asked Questions

What is the IUPAC name of (13R)-18-(1-ethyl-2-oxopyridine-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-(1-ethyl-2-oxopyridine-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 131947557) is (13R)-18-(1-ethyl-2-oxopyridine-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-(1-ethyl-2-oxopyridine-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-(1-ethyl-2-oxopyridine-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 CCn1ccc(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)cc1=O.
What is the InChIKey of (13R)-18-(1-ethyl-2-oxopyridine-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 BMTCIGVSHMCHAL-XMMPIXPASA-N. The full InChI is InChI=1S/C29H36FN7O5/c1-4-35-10-7-20(16-26(35)38)29(41)36-11-8-22-18-37(34-33-22)13-14-42-25-6-5-21(30)17-23(25)27(39)32-24(15-19(2)3)28(40)31-9-12-36/h5-7,10,16-19,24H,4,8-9,11-15H2,1-3H3,(H,31,40)(H,32,39)/t24-/m1/s1.
What are the key properties of (13R)-18-(1-ethyl-2-oxopyridine-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-(1-ethyl-2-oxopyridine-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 581.65 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-18-(1-ethyl-2-oxopyridine-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 131947557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).