(1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one

C18H19N3O2 — CID 98058425

IUPAC(1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
SMILESO=C(C1CC1)N1[C@H]2CC[C@H]1Cn1c(nc3ccccc3c1=O)C2
InChIInChI=1S/C18H19N3O2/c22-17(11-5-6-11)21-12-7-8-13(21)10-20-16(9-12)19-15-4-2-1-3-14(15)18(20)23/h1-4,11-13H,5-10H2/t12-,13-/m0/s1
InChIKeyBHKSTCNXUKDMJG-STQMWFEESA-N
MW309.37 g/mol
LogP1.72
Rot. Bonds1

About (1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one

(1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one (PubChem CID 98058425) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one.

Molecular Properties

Compound Name(1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
PubChem CID98058425
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
SMILESO=C(C1CC1)N1[C@H]2CC[C@H]1Cn1c(nc3ccccc3c1=O)C2
InChIInChI=1S/C18H19N3O2/c22-17(11-5-6-11)21-12-7-8-13(21)10-20-16(9-12)19-15-4-2-1-3-14(15)18(20)23/h1-4,11-13H,5-10H2/t12-,13-/m0/s1
InChIKeyBHKSTCNXUKDMJG-STQMWFEESA-N
XLogP1.72
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one with MolForge

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Related Compounds

(1S,14S)-17-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 124817623
(1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058484
(1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058449
17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 46960603
(1S,14S)-17-(furan-2-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058433
(1S,14S)-17-[2-(2-oxopyrrolidin-1-yl)acetyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058488
(1R,14S)-17-[3-(5-methylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 51587096
(1S,14S)-17-[3-(5-methylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98136520
17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 110212682
3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 96543678
(1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058415
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoic acid
CID 7131753

Frequently Asked Questions

What is the IUPAC name of (1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The IUPAC name of (1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one (CID 98058425) is (1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one.
What is the SMILES notation for (1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The canonical SMILES for (1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one is O=C(C1CC1)N1[C@H]2CC[C@H]1Cn1c(nc3ccccc3c1=O)C2.
What is the InChIKey of (1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The InChIKey is BHKSTCNXUKDMJG-STQMWFEESA-N. The full InChI is InChI=1S/C18H19N3O2/c22-17(11-5-6-11)21-12-7-8-13(21)10-20-16(9-12)19-15-4-2-1-3-14(15)18(20)23/h1-4,11-13H,5-10H2/t12-,13-/m0/s1.
What are the key properties of (1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
(1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one has a molecular weight of 309.37 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one is sourced from PubChem (CID 98058425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).