(12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one

C17H19N5O2 — CID 170648529

IUPAC(12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one
SMILESC[C@@H]1CCNC(=O)CCn2cc(cn2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H19N5O2/c1-11-4-6-18-16(23)5-7-22-10-12(9-19-22)17-14-8-13(24-11)2-3-15(14)20-21-17/h2-3,8-11H,4-7H2,1H3,(H,18,23)(H,20,21)/t11-/m1/s1
InChIKeyHFENDWVIRZMKHD-LLVKDONJSA-N
MW325.37 g/mol
LogP2.10
Rot. Bonds

About (12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one

(12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one (PubChem CID 170648529) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one.

Molecular Properties

Compound Name(12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one
PubChem CID170648529
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name(12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one
SMILESC[C@@H]1CCNC(=O)CCn2cc(cn2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H19N5O2/c1-11-4-6-18-16(23)5-7-22-10-12(9-19-22)17-14-8-13(24-11)2-3-15(14)20-21-17/h2-3,8-11H,4-7H2,1H3,(H,18,23)(H,20,21)/t11-/m1/s1
InChIKeyHFENDWVIRZMKHD-LLVKDONJSA-N
XLogP2.10
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one with MolForge

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Related Compounds

(13R)-13-methyl-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
CID 163633490
(13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
CID 165126999
(9S,13S)-9,13-dimethyl-7,10,14-trioxa-5,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaene
CID 170698440
(12R)-12-methyl-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile
CID 170698474
3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 140816111
4-fluoro-14-oxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
CID 171058978
5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazole
CID 168728035
1-methyl-4-[4-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-pyridinyl]piperazin-2-one
CID 90400794
1-cyclopropyl-3-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]piperazin-2-one
CID 155484442
5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
CID 166835963
8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
CID 166835846
methyl 3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazole-6-carboxylate
CID 166385160

Frequently Asked Questions

What is the IUPAC name of (12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one?
The IUPAC name of (12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one (CID 170648529) is (12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one.
What is the SMILES notation for (12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one?
The canonical SMILES for (12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one is C[C@@H]1CCNC(=O)CCn2cc(cn2)-c2n[nH]c3ccc(cc23)O1.
What is the InChIKey of (12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one?
The InChIKey is HFENDWVIRZMKHD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-11-4-6-18-16(23)5-7-22-10-12(9-19-22)17-14-8-13(24-11)2-3-15(14)20-21-17/h2-3,8-11H,4-7H2,1H3,(H,18,23)(H,20,21)/t11-/m1/s1.
What are the key properties of (12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one?
(12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one has a molecular weight of 325.37 g/mol, XLogP of 2.10, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one is sourced from PubChem (CID 170648529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).