(1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one

C23H22N4O3 — CID 169279508

IUPAC(1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one
SMILESO=C1Cc2c(ccc3c2[C@H]2[C@H]4C[C@H]([C@H](O)[C@@H]4O)[C@H]2[C@H](c2ccc4[nH]ncc4c2)N3)N1
InChIInChI=1S/C23H22N4O3/c28-17-7-11-15(25-17)3-4-16-18(11)19-12-6-13(23(30)22(12)29)20(19)21(26-16)9-1-2-14-10(5-9)8-24-27-14/h1-5,8,12-13,19-23,26,29-30H,6-7H2,(H,24,27)(H,25,28)/t12-,13+,19-,20-,21+,22-,23+/m1/s1
InChIKeyKECGOBKXGRRQAA-XWVPJGJESA-N
MW402.45 g/mol
LogP2.30
Rot. Bonds1

About (1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one

(1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one (PubChem CID 169279508) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one.

Molecular Properties

Compound Name(1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one
PubChem CID169279508
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one
SMILESO=C1Cc2c(ccc3c2[C@H]2[C@H]4C[C@H]([C@H](O)[C@@H]4O)[C@H]2[C@H](c2ccc4[nH]ncc4c2)N3)N1
InChIInChI=1S/C23H22N4O3/c28-17-7-11-15(25-17)3-4-16-18(11)19-12-6-13(23(30)22(12)29)20(19)21(26-16)9-1-2-14-10(5-9)8-24-27-14/h1-5,8,12-13,19-23,26,29-30H,6-7H2,(H,24,27)(H,25,28)/t12-,13+,19-,20-,21+,22-,23+/m1/s1
InChIKeyKECGOBKXGRRQAA-XWVPJGJESA-N
XLogP2.30
TPSA110.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one with MolForge

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Related Compounds

(2R,13R,14S,16S,17R)-13-(2-amino-1,3-benzothiazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene-16,17-diol
CID 169279509
13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile
CID 166924117
5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile
CID 170246635
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 170247334
(1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68547482
5-pyrrolidin-3-yl-1H-indazole
CID 82405322
(2'S,3R)-2'-(1H-indazol-5-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 68633794
5-pyrrolidin-2-yl-1H-indazole
CID 82602484
5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
CID 169279551
4-(4-fluorophenyl)-6-(1H-indazol-5-yl)-1,3,4,4a-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 67454513
6-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-1,3-benzoxazol-2-amine
CID 169279415

Frequently Asked Questions

What is the IUPAC name of (1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one?
The IUPAC name of (1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one (CID 169279508) is (1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one.
What is the SMILES notation for (1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one?
The canonical SMILES for (1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one is O=C1Cc2c(ccc3c2[C@H]2[C@H]4C[C@H]([C@H](O)[C@@H]4O)[C@H]2[C@H](c2ccc4[nH]ncc4c2)N3)N1.
What is the InChIKey of (1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one?
The InChIKey is KECGOBKXGRRQAA-XWVPJGJESA-N. The full InChI is InChI=1S/C23H22N4O3/c28-17-7-11-15(25-17)3-4-16-18(11)19-12-6-13(23(30)22(12)29)20(19)21(26-16)9-1-2-14-10(5-9)8-24-27-14/h1-5,8,12-13,19-23,26,29-30H,6-7H2,(H,24,27)(H,25,28)/t12-,13+,19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one?
(1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one has a molecular weight of 402.45 g/mol, XLogP of 2.30, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one is sourced from PubChem (CID 169279508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).