15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione

C21H22ClN7O3 — CID 123541073

IUPAC15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione
SMILESO=C1COc2cc(ccc2Cl)/N=C\C2C(=O)Nc3ncnc(c32)N2CCN(CCN1)CC2
InChIInChI=1S/C21H22ClN7O3/c22-15-2-1-13-9-16(15)32-11-17(30)23-3-4-28-5-7-29(8-6-28)20-18-14(10-24-13)21(31)27-19(18)25-12-26-20/h1-2,9-10,12,14H,3-8,11H2,(H,23,30)(H,25,26,27,31)/b24-10-
InChIKeyDZLZNMHAPQCOEU-VROXFSQNSA-N
MW455.91 g/mol
LogP1.20
Rot. Bonds

About 15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione

15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione (PubChem CID 123541073) has the molecular formula C21H22ClN7O3 and a molecular weight of 455.91 g/mol. Its IUPAC name is 15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione.

Molecular Properties

Compound Name15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione
PubChem CID123541073
Molecular FormulaC21H22ClN7O3
Molecular Weight455.91 g/mol
Exact Mass455.15
IUPAC Name15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione
SMILESO=C1COc2cc(ccc2Cl)/N=C\C2C(=O)Nc3ncnc(c32)N2CCN(CCN1)CC2
InChIInChI=1S/C21H22ClN7O3/c22-15-2-1-13-9-16(15)32-11-17(30)23-3-4-28-5-7-29(8-6-28)20-18-14(10-24-13)21(31)27-19(18)25-12-26-20/h1-2,9-10,12,14H,3-8,11H2,(H,23,30)(H,25,26,27,31)/b24-10-
InChIKeyDZLZNMHAPQCOEU-VROXFSQNSA-N
XLogP1.20
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione
CID 123608313
17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione
CID 91321628
(16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione
CID 123438033
10,15-dimethyl-7-(4-methylpiperazin-1-yl)-3,10,15,19,21,23,25-heptazatetracyclo[18.6.1.14,8.024,27]octacosa-2,4(28),5,7,20(27),21,23-heptaene-14,26-dione
CID 123354662
10,17-dimethyl-7-(4-methylpiperazin-1-yl)-3,10,17,21,23,25,27-heptazatetracyclo[20.6.1.14,8.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-16,28-dione
CID 123298992
10,15-dimethyl-3,10,15,18,20,22,24-heptazatetracyclo[17.6.1.14,8.023,26]heptacosa-2,4,6,8(27),19(26),20,22-heptaene-14,25-dione
CID 123914852
7-methoxy-10,17,21-trimethyl-3,10,17,21,23,25,27-heptazatetracyclo[20.6.1.14,8.026,29]triaconta-2,4(30),5,7,22,24,26(29)-heptaene-16,28-dione
CID 123179770
1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one
CID 55231242
(4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 154663225
4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide
CID 164545410
(2R,4S)-11-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-5-one;hydrochloride
CID 165013595
6-chloro-15,19-dimethyl-8-oxa-2,15,19,23,25,27-hexazatetracyclo[19.6.1.13,7.024,28]nonacosa-1(27),3(29),4,6,24(28),25-hexaen-14-one
CID 70862194

Frequently Asked Questions

What is the IUPAC name of 15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione?
The IUPAC name of 15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione (CID 123541073) is 15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione.
What is the SMILES notation for 15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione?
The canonical SMILES for 15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione is O=C1COc2cc(ccc2Cl)/N=C\C2C(=O)Nc3ncnc(c32)N2CCN(CCN1)CC2.
What is the InChIKey of 15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione?
The InChIKey is DZLZNMHAPQCOEU-VROXFSQNSA-N. The full InChI is InChI=1S/C21H22ClN7O3/c22-15-2-1-13-9-16(15)32-11-17(30)23-3-4-28-5-7-29(8-6-28)20-18-14(10-24-13)21(31)27-19(18)25-12-26-20/h1-2,9-10,12,14H,3-8,11H2,(H,23,30)(H,25,26,27,31)/b24-10-.
What are the key properties of 15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione?
15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione has a molecular weight of 455.91 g/mol, XLogP of 1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione is sourced from PubChem (CID 123541073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).