7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione

C23H15FN4O2 — CID 5330648

IUPAC7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccc(F)cc3[nH]c1c1c2c2cccc3c2n1CCNC3
InChIInChI=1S/C23H15FN4O2/c24-11-4-5-12-14(8-11)26-19-15(12)17-18(23(30)27-22(17)29)16-13-3-1-2-10-9-25-6-7-28(20(10)13)21(16)19/h1-5,8,25-26H,6-7,9H2,(H,27,29,30)
InChIKeyJRQGLWAUSPBBHJ-UHFFFAOYSA-N
MW398.40 g/mol
LogP3.55
Rot. Bonds

About 7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione

7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione (PubChem CID 5330648) has the molecular formula C23H15FN4O2 and a molecular weight of 398.40 g/mol. Its IUPAC name is 7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione.

Molecular Properties

Compound Name7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione
PubChem CID5330648
Molecular FormulaC23H15FN4O2
Molecular Weight398.40 g/mol
Exact Mass398.12
IUPAC Name7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccc(F)cc3[nH]c1c1c2c2cccc3c2n1CCNC3
InChIInChI=1S/C23H15FN4O2/c24-11-4-5-12-14(8-11)26-19-15(12)17-18(23(30)27-22(17)29)16-13-3-1-2-10-9-25-6-7-28(20(10)13)21(16)19/h1-5,8,25-26H,6-7,9H2,(H,27,29,30)
InChIKeyJRQGLWAUSPBBHJ-UHFFFAOYSA-N
XLogP3.55
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione with MolForge

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Related Compounds

K-252C
CID 3815
12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo(2,3-a)pyrrolo(3,4-c)carbazole
CID 3501
Rel-(9R,12S)-9,10,11,12-tetrahydro-9,12-epoxy-1H-diindolo(1,2,3-FG:3',2',1'-KL)pyrrolo(3,4-I)(1,6)benzodiazocine-1,3(2H)-dione
CID 447446
Cdk4 Inhibitor
CID 5330797
SB 218078
CID 3387354
Arcyriaflavin A
CID 5327723
Indolocarbazole deriv. 4g
CID 489122
Bisindolyl deriv. 16
CID 5327728
Indolocarbazole deriv. 3d
CID 5327851
Indolocarbazole deriv. 3g
CID 5327854
Indolocarbazole deriv. 3h
CID 5327855
23-[3-(Dimethylamino)-2-hydroxypropyl]-3-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one
CID 5327856

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione?
The IUPAC name of 7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione (CID 5330648) is 7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione.
What is the SMILES notation for 7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione?
The canonical SMILES for 7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione is O=C1NC(=O)c2c1c1c3ccc(F)cc3[nH]c1c1c2c2cccc3c2n1CCNC3.
What is the InChIKey of 7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione?
The InChIKey is JRQGLWAUSPBBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O2/c24-11-4-5-12-14(8-11)26-19-15(12)17-18(23(30)27-22(17)29)16-13-3-1-2-10-9-25-6-7-28(20(10)13)21(16)19/h1-5,8,25-26H,6-7,9H2,(H,27,29,30).
What are the key properties of 7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione?
7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione has a molecular weight of 398.40 g/mol, XLogP of 3.55, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione is sourced from PubChem (CID 5330648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).