7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene

C30H15ClN2O — CID 166694571

IUPAC7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene
SMILESClc1ccc2oc3c(cc4c5ccccc5n5c6cccc7c8ccccc8n(c76)c3c45)c2c1
InChIInChI=1S/C30H15ClN2O/c31-16-12-13-26-20(14-16)22-15-21-18-7-2-3-9-23(18)32-25-11-5-8-19-17-6-1-4-10-24(17)33(27(19)25)29(28(21)32)30(22)34-26/h1-15H
InChIKeyXFJNKXXSUFVWIS-UHFFFAOYSA-N
MW454.92 g/mol
LogP8.80
Rot. Bonds

About 7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene

7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene (PubChem CID 166694571) has the molecular formula C30H15ClN2O and a molecular weight of 454.92 g/mol. Its IUPAC name is 7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene.

Molecular Properties

Compound Name7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene
PubChem CID166694571
Molecular FormulaC30H15ClN2O
Molecular Weight454.92 g/mol
Exact Mass454.09
IUPAC Name7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene
SMILESClc1ccc2oc3c(cc4c5ccccc5n5c6cccc7c8ccccc8n(c76)c3c45)c2c1
InChIInChI=1S/C30H15ClN2O/c31-16-12-13-26-20(14-16)22-15-21-18-7-2-3-9-23(18)32-25-11-5-8-19-17-6-1-4-10-24(17)33(27(19)25)29(28(21)32)30(22)34-26/h1-15H
InChIKeyXFJNKXXSUFVWIS-UHFFFAOYSA-N
XLogP8.80
TPSA21.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene with MolForge

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Related Compounds

4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene
CID 171595148
6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 166692123
5-chloro-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 130456935
9-(8-chlorodibenzofuran-4-yl)carbazole
CID 139342225
7-chloro-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 147340870
N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine
CID 166694503
9-chloro-27-thia-1,13-diazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.020,28.021,26.013,33]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(32),19(31),20(28),21,23,25,29-pentadecaene
CID 166694198
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
N-dibenzofuran-2-yl-N-dibenzofuran-4-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280228
17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 146616841
17-oxa-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-5-ol
CID 148945291
3,29-dioxa-19-azanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),4,6,8,11,13,15,17,20(32),21,23,25,27,30-pentadecaene;9,29-dioxa-19-azanonacyclo[17.13.1.02,10.03,8.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),3,5,7,11,13,15,17,20(32),21,23,25,27,30-pentadecaene;10,23-dioxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.011,16.020,32.022,30.024,29]tritriaconta-2,4,6,8,11,13,15,17,19(33),20(32),21,24,26,28,30-pentadecaene;16,23-dioxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.010,15.020,32.022,30.024,29]tritriaconta-2,4,6,8(33),9(17),10,12,14,18,20(32),21,24,26,28,30-pentadecaene
CID 159284825

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene?
The IUPAC name of 7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene (CID 166694571) is 7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene.
What is the SMILES notation for 7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene?
The canonical SMILES for 7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene is Clc1ccc2oc3c(cc4c5ccccc5n5c6cccc7c8ccccc8n(c76)c3c45)c2c1.
What is the InChIKey of 7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene?
The InChIKey is XFJNKXXSUFVWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15ClN2O/c31-16-12-13-26-20(14-16)22-15-21-18-7-2-3-9-23(18)32-25-11-5-8-19-17-6-1-4-10-24(17)33(27(19)25)29(28(21)32)30(22)34-26/h1-15H.
What are the key properties of 7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene?
7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene has a molecular weight of 454.92 g/mol, XLogP of 8.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene is sourced from PubChem (CID 166694571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).