5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one

C25H28ClN5O3 — CID 135117389

IUPAC5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one
SMILESCN1Cc2ccc(cc2)OCc2cn(nn2)CCOc2ccc(Cl)cc2C(=O)N2CCC1CC2
InChIInChI=1S/C25H28ClN5O3/c1-29-15-18-2-5-22(6-3-18)34-17-20-16-31(28-27-20)12-13-33-24-7-4-19(26)14-23(24)25(32)30-10-8-21(29)9-11-30/h2-7,14,16,21H,8-13,15,17H2,1H3
InChIKeyRGRKXJLMGOIJBZ-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.64
Rot. Bonds

About 5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one

5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one (PubChem CID 135117389) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one.

Molecular Properties

Compound Name5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one
PubChem CID135117389
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one
SMILESCN1Cc2ccc(cc2)OCc2cn(nn2)CCOc2ccc(Cl)cc2C(=O)N2CCC1CC2
InChIInChI=1S/C25H28ClN5O3/c1-29-15-18-2-5-22(6-3-18)34-17-20-16-31(28-27-20)12-13-33-24-7-4-19(26)14-23(24)25(32)30-10-8-21(29)9-11-30/h2-7,14,16,21H,8-13,15,17H2,1H3
InChIKeyRGRKXJLMGOIJBZ-UHFFFAOYSA-N
XLogP3.64
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one with MolForge

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Related Compounds

23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one
CID 135095705
6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione
CID 135115148
21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one
CID 135109837
9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one
CID 135118354
(13S,16S,19R)-8-chloro-13,19-dimethyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131895768
5-fluoro-9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.1.112,15.03,8]tetracosa-3(8),4,6,13,15(24)-pentaene-2,18-dione
CID 135092641
(5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one
CID 135089947
(13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131902227
5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione
CID 135115279
(21R,24R)-7-chloro-24-methyl-21-(2-methylpropyl)-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone
CID 131920496
(25R,28S)-30-methyl-19,28-bis(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone
CID 142307281
(1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one
CID 135105904

Frequently Asked Questions

What is the IUPAC name of 5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one?
The IUPAC name of 5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one (CID 135117389) is 5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one.
What is the SMILES notation for 5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one?
The canonical SMILES for 5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one is CN1Cc2ccc(cc2)OCc2cn(nn2)CCOc2ccc(Cl)cc2C(=O)N2CCC1CC2.
What is the InChIKey of 5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one?
The InChIKey is RGRKXJLMGOIJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-29-15-18-2-5-22(6-3-18)34-17-20-16-31(28-27-20)12-13-33-24-7-4-19(26)14-23(24)25(32)30-10-8-21(29)9-11-30/h2-7,14,16,21H,8-13,15,17H2,1H3.
What are the key properties of 5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one?
5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one has a molecular weight of 481.98 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one is sourced from PubChem (CID 135117389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).