(18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one

C23H22ClN5O — CID 70804628

IUPAC(18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one
SMILESO=C1NCc2cccc(c2)-c2ccnc(n2)Nc2cc(ccc2Cl)CN2CCC[C@@H]12
InChIInChI=1S/C23H22ClN5O/c24-18-7-6-16-12-20(18)28-23-25-9-8-19(27-23)17-4-1-3-15(11-17)13-26-22(30)21-5-2-10-29(21)14-16/h1,3-4,6-9,11-12,21H,2,5,10,13-14H2,(H,26,30)(H,25,27,28)/t21-/m0/s1
InChIKeyMVOKERNBMRLRJY-NRFANRHFSA-N
MW419.92 g/mol
LogP4.13
Rot. Bonds

About (18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one

(18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one (PubChem CID 70804628) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is (18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one.

Molecular Properties

Compound Name(18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one
PubChem CID70804628
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name(18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one
SMILESO=C1NCc2cccc(c2)-c2ccnc(n2)Nc2cc(ccc2Cl)CN2CCC[C@@H]12
InChIInChI=1S/C23H22ClN5O/c24-18-7-6-16-12-20(18)28-23-25-9-8-19(27-23)17-4-1-3-15(11-17)13-26-22(30)21-5-2-10-29(21)14-16/h1,3-4,6-9,11-12,21H,2,5,10,13-14H2,(H,26,30)(H,25,27,28)/t21-/m0/s1
InChIKeyMVOKERNBMRLRJY-NRFANRHFSA-N
XLogP4.13
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one with MolForge

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Related Compounds

(15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one
CID 70804560
(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
CID 70804620
(19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione
CID 59375707
24-ethyl-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaen-20-one;methane
CID 159103116
(16S)-16-methyl-11-morpholin-4-yl-5,7,14,17,26-pentazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8(25),9,11,20(24),21-nonaen-15-one
CID 58102629
(7S)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one
CID 46894964
(18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide
CID 58102580
3,5,7,15,21,26,31-heptazapentacyclo[23.3.1.12,6.18,12.017,21]hentriaconta-1(29),2(31),3,5,8,10,12(30),25,27-nonaen-16-one
CID 59475700
21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one
CID 134238364
16-methyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427717
(16Z)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 140786106
5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene
CID 134238353

Frequently Asked Questions

What is the IUPAC name of (18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one?
The IUPAC name of (18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one (CID 70804628) is (18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one.
What is the SMILES notation for (18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one?
The canonical SMILES for (18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one is O=C1NCc2cccc(c2)-c2ccnc(n2)Nc2cc(ccc2Cl)CN2CCC[C@@H]12.
What is the InChIKey of (18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one?
The InChIKey is MVOKERNBMRLRJY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClN5O/c24-18-7-6-16-12-20(18)28-23-25-9-8-19(27-23)17-4-1-3-15(11-17)13-26-22(30)21-5-2-10-29(21)14-16/h1,3-4,6-9,11-12,21H,2,5,10,13-14H2,(H,26,30)(H,25,27,28)/t21-/m0/s1.
What are the key properties of (18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one?
(18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one has a molecular weight of 419.92 g/mol, XLogP of 4.13, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one is sourced from PubChem (CID 70804628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).