15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one

C25H24ClN7O3 — CID 167098237

IUPAC15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
SMILESC=CC(=O)N1CCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)Nc2nc3cccc(Cl)c3n2CC1
InChIInChI=1S/C25H24ClN7O3/c1-4-21(34)32-8-9-33-22-18(26)6-5-7-19(22)29-25(33)30-23(35)16-12-15(2)28-20(13-16)17-14-27-31(3)24(17)36-11-10-32/h4-7,12-14H,1,8-11H2,2-3H3,(H,29,30,35)
InChIKeyFFPHPVZVNTYGFI-UHFFFAOYSA-N
MW505.97 g/mol
LogP3.45
Rot. Bonds1

About 15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one

15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one (PubChem CID 167098237) has the molecular formula C25H24ClN7O3 and a molecular weight of 505.97 g/mol. Its IUPAC name is 15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one.

Molecular Properties

Compound Name15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
PubChem CID167098237
Molecular FormulaC25H24ClN7O3
Molecular Weight505.97 g/mol
Exact Mass505.16
IUPAC Name15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
SMILESC=CC(=O)N1CCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)Nc2nc3cccc(Cl)c3n2CC1
InChIInChI=1S/C25H24ClN7O3/c1-4-21(34)32-8-9-33-22-18(26)6-5-7-19(22)29-25(33)30-23(35)16-12-15(2)28-20(13-16)17-14-27-31(3)24(17)36-11-10-32/h4-7,12-14H,1,8-11H2,2-3H3,(H,29,30,35)
InChIKeyFFPHPVZVNTYGFI-UHFFFAOYSA-N
XLogP3.45
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.97
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The IUPAC name of 15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one (CID 167098237) is 15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one.
What is the SMILES notation for 15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The canonical SMILES for 15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one is C=CC(=O)N1CCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)Nc2nc3cccc(Cl)c3n2CC1.
What is the InChIKey of 15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The InChIKey is FFPHPVZVNTYGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O3/c1-4-21(34)32-8-9-33-22-18(26)6-5-7-19(22)29-25(33)30-23(35)16-12-15(2)28-20(13-16)17-14-27-31(3)24(17)36-11-10-32/h4-7,12-14H,1,8-11H2,2-3H3,(H,29,30,35).
What are the key properties of 15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one has a molecular weight of 505.97 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one is sourced from PubChem (CID 167098237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).